#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303809
loop_
_publ_author_name
'T. K. Prasad'
'M. V. Rajasekharan'
_publ_contact_author_address
;School of Chemistry,
University of Hyderabad,
Hyderabad-500046,
India.
;
_publ_contact_author_email       mvrsc@uohyd.ernet.in
_publ_contact_author_fax         +91-40-2301-2460
_publ_contact_author_name        'Rajasekharan, M. V.'
_publ_contact_author_phone       +91-40-2313-4857
_publ_section_title
;
Cerium(IV)-Lanthanide(III)-Pyridine-2,6-dicarboxylic Acid System:
Coordination Salts, Chains, and Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11543
_journal_page_last               11550
_journal_paper_doi               10.1021/ic901066v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C98 H86 Ce4 La4 N14 O78, 24(H2 O)'
_chemical_formula_sum            'C98 H134 Ce4 La4 N14 O102'
_chemical_formula_weight         4256.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.6350(10)
_cell_angle_beta                 100.6060(10)
_cell_angle_gamma                100.7950(10)
_cell_formula_units_Z            1
_cell_length_a                   14.8714(9)
_cell_length_b                   15.1654(9)
_cell_length_c                   17.5244(11)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.21
_cell_volume                     3599.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows Farrugia, L. J. (1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombus
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         16761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+6.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                14048
_reflns_number_total             16761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_10.cif
_cod_data_source_block           9
_cod_database_code               4303809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.272514(15) 0.200014(16) 0.457703(13) 0.01050(6) Uani 1 1 d . . .
Ce2 Ce 0.240463(16) 0.218495(16) 0.942223(14) 0.01173(6) Uani 1 1 d . . .
La1 La 0.007225(16) 0.374546(16) 0.682475(14) 0.01134(6) Uani 1 1 d . . .
La2 La 0.673873(16) 0.204487(17) 1.055616(14) 0.01272(6) Uani 1 1 d . . .
C11 C 0.3496(3) 0.4393(3) 0.5039(2) 0.0128(8) Uani 1 1 d . . .
C12 C 0.3677(3) 0.5295(3) 0.4970(3) 0.0192(9) Uani 1 1 d . . .
H12 H 0.4109 0.5821 0.5399 0.023 Uiso 1 1 calc R . .
C13 C 0.3208(3) 0.5404(3) 0.4257(3) 0.0208(10) Uani 1 1 d . . .
H13 H 0.3313 0.6012 0.4190 0.025 Uiso 1 1 calc R . .
C14 C 0.2583(3) 0.4622(3) 0.3640(3) 0.0171(9) Uani 1 1 d . . .
H14 H 0.2257 0.4685 0.3146 0.020 Uiso 1 1 calc R . .
C15 C 0.2444(3) 0.3749(3) 0.3758(3) 0.0143(8) Uani 1 1 d . . .
C16 C 0.1824(3) 0.2821(3) 0.3138(3) 0.0153(8) Uani 1 1 d . . .
C17 C 0.3955(3) 0.4155(3) 0.5771(3) 0.0161(9) Uani 1 1 d . . .
C21 C 0.4230(3) 0.1131(3) 0.5687(3) 0.0161(9) Uani 1 1 d . . .
C22 C 0.5053(3) 0.0946(3) 0.6047(3) 0.0215(10) Uani 1 1 d . . .
H22 H 0.5062 0.0653 0.6460 0.026 Uiso 1 1 calc R . .
C23 C 0.5864(3) 0.1197(4) 0.5791(3) 0.0250(10) Uani 1 1 d . . .
H23 H 0.6445 0.1103 0.6043 0.030 Uiso 1 1 calc R . .
C24 C 0.5815(3) 0.1589(3) 0.5158(3) 0.0208(9) Uani 1 1 d . . .
H24 H 0.6356 0.1746 0.4960 0.025 Uiso 1 1 calc R . .
C25 C 0.4962(3) 0.1742(3) 0.4826(3) 0.0136(8) Uani 1 1 d . . .
C26 C 0.4802(3) 0.2167(3) 0.4150(2) 0.0139(8) Uani 1 1 d . . .
C27 C 0.3300(3) 0.0919(3) 0.5918(3) 0.0151(8) Uani 1 1 d . . .
C31 C 0.0941(3) -0.0029(3) 0.3686(2) 0.0135(8) Uani 1 1 d . . .
C32 C 0.0049(3) -0.0662(3) 0.3433(3) 0.0171(9) Uani 1 1 d . . .
H32 H -0.0068 -0.1282 0.3047 0.021 Uiso 1 1 calc R . .
C33 C -0.0662(3) -0.0361(3) 0.3762(3) 0.0171(9) Uani 1 1 d . . .
H33 H -0.1281 -0.0771 0.3592 0.021 Uiso 1 1 calc R . .
C34 C -0.0472(3) 0.0533(3) 0.4337(3) 0.0162(9) Uani 1 1 d . . .
H34 H -0.0951 0.0740 0.4578 0.019 Uiso 1 1 calc R . .
C35 C 0.0438(3) 0.1123(3) 0.4557(2) 0.0130(8) Uani 1 1 d . . .
C36 C 0.0748(3) 0.2102(3) 0.5191(2) 0.0125(8) Uani 1 1 d . . .
C37 C 0.1784(3) -0.0250(3) 0.3382(2) 0.0133(8) Uani 1 1 d . . .
C41 C 0.3109(3) 0.2156(3) 1.1359(2) 0.0131(8) Uani 1 1 d . . .
C42 C 0.3550(3) 0.2459(3) 1.2191(3) 0.0160(9) Uani 1 1 d . . .
H42 H 0.3591 0.2014 1.2474 0.019 Uiso 1 1 calc R . .
C43 C 0.3932(3) 0.3428(3) 1.2603(3) 0.0178(9) Uani 1 1 d . . .
H43 H 0.4257 0.3652 1.3169 0.021 Uiso 1 1 calc R . .
C44 C 0.3833(3) 0.4066(3) 1.2180(3) 0.0187(9) Uani 1 1 d . . .
H44 H 0.4081 0.4732 1.2452 0.022 Uiso 1 1 calc R . .
C45 C 0.3364(3) 0.3708(3) 1.1351(3) 0.0170(9) Uani 1 1 d . . .
C46 C 0.3227(3) 0.4309(3) 1.0818(3) 0.0202(9) Uani 1 1 d . . .
C47 C 0.2728(3) 0.1135(3) 1.0827(3) 0.0140(8) Uani 1 1 d . . .
C51 C 0.0092(3) 0.1127(3) 0.9045(3) 0.0161(9) Uani 1 1 d . . .
C52 C -0.0770(3) 0.0454(3) 0.8736(3) 0.0209(10) Uani 1 1 d . . .
H52 H -0.1322 0.0597 0.8885 0.025 Uiso 1 1 calc R . .
C53 C -0.0808(3) -0.0430(3) 0.8207(3) 0.0220(10) Uani 1 1 d . . .
H53 H -0.1390 -0.0906 0.7989 0.026 Uiso 1 1 calc R . .
C54 C 0.0002(3) -0.0620(3) 0.7995(3) 0.0180(9) Uani 1 1 d . . .
H54 H -0.0009 -0.1235 0.7652 0.022 Uiso 1 1 calc R . .
C55 C 0.0829(3) 0.0099(3) 0.8290(2) 0.0145(8) Uani 1 1 d . . .
C56 C 0.1764(3) 0.0010(3) 0.8094(3) 0.0160(9) Uani 1 1 d . . .
C57 C 0.0263(3) 0.2093(3) 0.9684(3) 0.0193(9) Uani 1 1 d . . .
C61 C 0.4292(3) 0.2708(3) 0.8655(3) 0.0151(8) Uani 1 1 d . . .
C62 C 0.4853(3) 0.2962(3) 0.8161(3) 0.0208(9) Uani 1 1 d . . .
H62 H 0.5503 0.2965 0.8268 0.025 Uiso 1 1 calc R . .
C63 C 0.4436(3) 0.3211(3) 0.7509(3) 0.0236(10) Uani 1 1 d . . .
H63 H 0.4799 0.3382 0.7157 0.028 Uiso 1 1 calc R . .
C64 C 0.3485(3) 0.3210(3) 0.7368(3) 0.0201(9) Uani 1 1 d . . .
H64 H 0.3190 0.3387 0.6926 0.024 Uiso 1 1 calc R . .
C65 C 0.2979(3) 0.2942(3) 0.7890(2) 0.0141(8) Uani 1 1 d . . .
C66 C 0.1946(3) 0.2897(3) 0.7807(3) 0.0167(9) Uani 1 1 d . . .
C67 C 0.4648(3) 0.2407(3) 0.9372(3) 0.0153(8) Uani 1 1 d . . .
C71 C -0.0337(3) 0.5518(3) 0.6019(2) 0.0117(8) Uani 1 1 d . . .
C72 C -0.0253(3) 0.6390(3) 0.5901(3) 0.0154(8) Uani 1 1 d . . .
H72 H -0.0592 0.6437 0.5405 0.018 Uiso 1 1 calc R . .
C73 C 0.0335(3) 0.7195(3) 0.6520(3) 0.0167(9) Uani 1 1 d . . .
H73 H 0.0416 0.7799 0.6447 0.020 Uiso 1 1 calc R . .
C74 C 0.0803(3) 0.7109(3) 0.7246(3) 0.0165(9) Uani 1 1 d . . .
H74 H 0.1185 0.7654 0.7689 0.020 Uiso 1 1 calc R . .
C75 C 0.0698(3) 0.6209(3) 0.7309(2) 0.0129(8) Uani 1 1 d . . .
C76 C 0.1237(3) 0.6026(3) 0.8042(3) 0.0161(9) Uani 1 1 d . . .
C77 C -0.0945(3) 0.4589(3) 0.5383(2) 0.0133(8) Uani 1 1 d . . .
N11 N 0.2894(2) 0.3643(2) 0.4446(2) 0.0129(7) Uani 1 1 d . . .
N21 N 0.4187(2) 0.1512(2) 0.5085(2) 0.0135(7) Uani 1 1 d . . .
N31 N 0.1116(2) 0.0847(2) 0.4222(2) 0.0120(7) Uani 1 1 d . . .
N41 N 0.3021(2) 0.2769(2) 1.0952(2) 0.0137(7) Uani 1 1 d . . .
N51 N 0.0867(2) 0.0954(2) 0.8814(2) 0.0126(7) Uani 1 1 d . . .
N61 N 0.3375(2) 0.2698(2) 0.8524(2) 0.0147(7) Uani 1 1 d . . .
N71 N 0.0144(2) 0.5431(2) 0.6710(2) 0.0123(7) Uani 1 1 d . . .
O11 O 0.3733(2) 0.3258(2) 0.56738(17) 0.0162(6) Uani 1 1 d . . .
O12 O 0.4478(2) 0.4782(2) 0.63839(19) 0.0240(7) Uani 1 1 d . . .
O13 O 0.1825(2) 0.2101(2) 0.33944(17) 0.0152(6) Uani 1 1 d . . .
O14 O 0.1386(2) 0.2780(2) 0.24613(18) 0.0198(7) Uani 1 1 d . . .
O21 O 0.2653(2) 0.1230(2) 0.55631(18) 0.0154(6) Uani 1 1 d . . .
O22 O 0.3213(2) 0.0479(2) 0.6397(2) 0.0235(7) Uani 1 1 d . . .
O23 O 0.3960(2) 0.2259(2) 0.39463(17) 0.0156(6) Uani 1 1 d . . .
O24 O 0.5453(2) 0.2395(2) 0.38367(18) 0.0190(6) Uani 1 1 d . . .
O31 O 0.2520(2) 0.0452(2) 0.36354(18) 0.0156(6) Uani 1 1 d . . .
O32 O 0.1733(2) -0.1065(2) 0.29428(19) 0.0212(7) Uani 1 1 d . . .
O33 O 0.1585(2) 0.2588(2) 0.52446(18) 0.0151(6) Uani 1 1 d . . .
O34 O 0.0211(2) 0.2381(2) 0.56059(18) 0.0156(6) Uani 1 1 d . . .
O41 O 0.2403(2) 0.0997(2) 1.00553(17) 0.0163(6) Uani 1 1 d . . .
O42 O 0.2766(2) 0.0490(2) 1.11217(18) 0.0182(6) Uani 1 1 d . . .
O43 O 0.2915(2) 0.3835(2) 1.00341(18) 0.0203(7) Uani 1 1 d . . .
O44 O 0.3426(3) 0.5181(2) 1.1120(2) 0.0355(9) Uani 1 1 d . . .
O51 O 0.1119(2) 0.2598(2) 0.98916(18) 0.0186(6) Uani 1 1 d . . .
O52 O -0.0383(2) 0.2340(2) 0.9956(2) 0.0312(8) Uani 1 1 d . . .
O53 O 0.2433(2) 0.0790(2) 0.84210(17) 0.0144(6) Uani 1 1 d . . .
O54 O 0.1842(2) -0.0749(2) 0.76722(19) 0.0198(7) Uani 1 1 d . . .
O61 O 0.4037(2) 0.2200(2) 0.97669(17) 0.0148(6) Uani 1 1 d . . .
O62 O 0.5481(2) 0.2375(2) 0.95442(18) 0.0199(7) Uani 1 1 d . . .
O63 O 0.1589(2) 0.2604(2) 0.83334(18) 0.0167(6) Uani 1 1 d . . .
O64 O 0.1501(2) 0.3116(2) 0.72513(18) 0.0204(7) Uani 1 1 d . . .
O71 O -0.0900(2) 0.3849(2) 0.55595(17) 0.0159(6) Uani 1 1 d . . .
O72 O -0.1439(2) 0.4612(2) 0.47339(17) 0.0160(6) Uani 1 1 d . . .
O73 O 0.1083(2) 0.5168(2) 0.80277(18) 0.0183(6) Uani 1 1 d . . .
O74 O 0.1794(2) 0.6725(2) 0.86173(19) 0.0220(7) Uani 1 1 d . . .
O81 O 0.1522(2) 0.4349(2) 0.62625(18) 0.0161(6) Uani 1 1 d . . .
H81A H 0.1604 0.3849 0.5948 0.024 Uiso 1 1 d R . .
H81B H 0.1393 0.4609 0.5815 0.024 Uiso 1 1 d R . .
O82 O -0.1435(2) 0.2422(2) 0.63103(18) 0.0178(6) Uani 1 1 d . . .
H82A H -0.1646 0.2117 0.5811 0.027 Uiso 1 1 d R . .
H82B H -0.1586 0.1995 0.6564 0.027 Uiso 1 1 d R . .
O83 O -0.0072(2) 0.3190(2) 0.8058(2) 0.0254(7) Uani 1 1 d . . .
H83A H 0.0356 0.3127 0.8291 0.038 Uiso 1 1 d R . .
H83B H -0.0479 0.2672 0.7813 0.038 Uiso 1 1 d R . .
O84 O -0.1156(2) 0.4362(2) 0.74778(19) 0.0205(7) Uani 1 1 d . . .
H84A H -0.1009 0.4894 0.7656 0.031 Uiso 1 1 d R . .
H84B H -0.1737 0.4070 0.7400 0.031 Uiso 1 1 d R . .
O91 O 0.6163(3) 0.3443(3) 1.1219(2) 0.0354(9) Uani 1 1 d . . .
H91A H 0.6731 0.3905 1.1592 0.053 Uiso 1 1 d R . .
H91D H 0.6009 0.3393 1.1608 0.053 Uiso 1 1 d R . .
O92 O 0.7466(2) 0.2820(3) 0.9658(2) 0.0324(9) Uani 1 1 d . . .
H92A H 0.7918 0.3392 0.9783 0.049 Uiso 1 1 d R . .
H92B H 0.7445 0.2721 0.9195 0.049 Uiso 1 1 d R . .
O93 O 0.6973(2) 0.1961(2) 1.20204(18) 0.0201(7) Uani 1 1 d . . .
H93A H 0.7260 0.1501 1.2142 0.030 Uiso 1 1 d R . .
H93B H 0.7010 0.2265 1.2518 0.030 Uiso 1 1 d R . .
O94 O 0.8115(2) 0.1307(2) 1.0345(2) 0.0300(8) Uani 1 1 d . . .
H94A H 0.7869 0.0800 0.9935 0.045 Uiso 1 1 d R . .
H94B H 0.8698 0.1346 1.0203 0.045 Uiso 1 1 d R . .
O95 O 0.6441(2) 0.0289(2) 1.06079(18) 0.0194(7) Uani 1 1 d . . .
H95A H 0.6931 0.0029 1.0624 0.029 Uiso 1 1 d R . .
H95B H 0.6102 -0.0050 1.0221 0.029 Uiso 1 1 d R . .
O96 O 0.6097(2) 0.0802(2) 0.91171(19) 0.0229(7) Uani 1 1 d . . .
H96A H 0.5672 0.0762 0.8679 0.034 Uiso 1 1 d R . .
H96B H 0.6312 0.0306 0.8834 0.034 Uiso 1 1 d R . .
O97 O 0.5042(2) 0.1310(2) 1.06527(18) 0.0183(6) Uani 1 1 d . . .
H97A H 0.4540 0.1572 1.0483 0.027 Uiso 1 1 d R . .
H97B H 0.4955 0.1475 1.1115 0.027 Uiso 1 1 d R . .
O1W O 0.4158(2) 0.0363(2) 0.79118(19) 0.0229(7) Uani 1 1 d . . .
H1A H 0.3761 0.0413 0.8195 0.034 Uiso 1 1 d R . .
H1B H 0.4047 0.0546 0.7479 0.034 Uiso 1 1 d R . .
O2W O 0.7796(2) 0.1518(2) 0.45957(19) 0.0236(7) Uani 1 1 d . . .
H2A H 0.7897 0.1972 0.4361 0.035 Uiso 1 1 d R . .
H2B H 0.7403 0.1219 0.4165 0.035 Uiso 1 1 d R . .
O3W O 0.7389(2) 0.2791(2) 0.37491(19) 0.0230(7) Uani 1 1 d . . .
H3A H 0.7735 0.3334 0.4037 0.034 Uiso 1 1 d R . .
H3B H 0.6873 0.2742 0.3863 0.034 Uiso 1 1 d R . .
O4W O 0.3860(2) -0.0067(2) 0.2776(2) 0.0245(7) Uani 1 1 d . . .
H4A H 0.3428 0.0222 0.3002 0.037 Uiso 1 1 d R . .
H4B H 0.4012 0.0297 0.2519 0.037 Uiso 1 1 d R . .
O5W O 0.5008(2) 0.1136(2) 0.21658(18) 0.0201(7) Uani 1 1 d . . .
H5A H 0.5285 0.1652 0.2658 0.030 Uiso 1 1 d R . .
H5B H 0.5411 0.0816 0.2223 0.030 Uiso 1 1 d R . .
O6W O 0.3013(2) 0.6389(2) 0.2545(2) 0.0304(8) Uani 1 1 d . . .
H6A H 0.3169 0.6010 0.2232 0.046 Uiso 1 1 d R . .
H6B H 0.3003 0.6894 0.2410 0.046 Uiso 1 1 d R . .
O7W O 0.2914(3) 0.8024(2) 0.2041(2) 0.0297(8) Uani 1 1 d . . .
H7A H 0.2439 0.8106 0.2141 0.045 Uiso 1 1 d R . .
H7B H 0.3246 0.8612 0.2275 0.045 Uiso 1 1 d R . .
O8W O 0.6737(3) 0.4255(3) 0.2822(2) 0.0500(12) Uani 1 1 d . . .
H8A H 0.6374 0.4546 0.3057 0.075 Uiso 1 1 d R . .
H8B H 0.7266 0.4690 0.3106 0.075 Uiso 1 1 d R . .
O9W O 0.1048(4) 0.3912(3) 0.1525(2) 0.0750(19) Uani 1 1 d . . .
H9A H 0.1146 0.3559 0.1815 0.113 Uiso 1 1 d R . .
H9B H 0.1182 0.3608 0.1170 0.113 Uiso 1 1 d R . .
O10W O 0.5690(5) 0.4578(5) 0.0326(5) 0.126(3) Uani 1 1 d . . .
H10A H 0.5930 0.4652 -0.0062 0.189 Uiso 1 1 d R . .
H10B H 0.5634 0.3985 0.0117 0.189 Uiso 1 1 d R . .
O11W O 0.7956(10) 0.4847(5) 0.0516(7) 0.365(13) Uani 1 1 d . . .
H11A H 0.7550 0.5020 0.0159 0.547 Uiso 1 1 d R . .
H11B H 0.8091 0.5000 0.1090 0.547 Uiso 1 1 d R . .
O12W O 0.0573(6) 0.5962(5) 0.0480(4) 0.125(3) Uani 1 1 d . . .
H12A H 0.0431 0.6004 0.0870 0.187 Uiso 1 1 d R . .
H12B H 0.0535 0.6458 0.0356 0.187 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ce1 O11 126.33(10) . . y
O13 Ce1 O23 83.13(10) . . y
O11 Ce1 O23 83.05(10) . . y
O13 Ce1 O21 142.01(10) . . y
O11 Ce1 O21 84.12(10) . . y
O23 Ce1 O21 127.17(10) . . y
O13 Ce1 O31 79.04(10) . . y
O11 Ce1 O31 146.44(10) . . y
O23 Ce1 O31 78.49(10) . . y
O21 Ce1 O31 85.05(10) . . y
O13 Ce1 O33 86.12(10) . . y
O11 Ce1 O33 80.54(10) . . y
O23 Ce1 O33 149.49(10) . . y
O21 Ce1 O33 76.44(10) . . y
O31 Ce1 O33 127.18(10) . . y
O13 Ce1 N21 141.38(11) . . y
O11 Ce1 N21 71.00(10) . . y
O23 Ce1 N21 63.60(10) . . y
O21 Ce1 N21 63.74(10) . . y
O31 Ce1 N21 75.72(10) . . y
O33 Ce1 N21 132.49(10) . . y
O13 Ce1 N31 72.36(10) . . y
O11 Ce1 N31 139.37(11) . . y
O23 Ce1 N31 137.53(10) . . y
O21 Ce1 N31 69.67(10) . . y
O31 Ce1 N31 63.37(10) . . y
O33 Ce1 N31 63.81(10) . . y
N21 Ce1 N31 119.32(11) . . y
O13 Ce1 N11 62.97(10) . . y
O11 Ce1 N11 63.39(10) . . y
O23 Ce1 N11 72.74(10) . . y
O21 Ce1 N11 140.73(10) . . y
O31 Ce1 N11 134.21(10) . . y
O33 Ce1 N11 76.92(10) . . y
N21 Ce1 N11 119.21(11) . . y
N31 Ce1 N11 121.47(11) . . y
O43 Ce2 O51 76.33(11) . . y
O43 Ce2 O53 149.70(11) . . y
O51 Ce2 O53 128.71(10) . . y
O43 Ce2 O41 128.73(10) . . y
O51 Ce2 O41 92.49(10) . . y
O53 Ce2 O41 72.88(10) . . y
O43 Ce2 O63 81.90(10) . . y
O51 Ce2 O63 77.26(10) . . y
O53 Ce2 O63 87.41(10) . . y
O41 Ce2 O63 144.86(10) . . y
O43 Ce2 O61 85.83(10) . . y
O51 Ce2 O61 147.03(10) . . y
O53 Ce2 O61 78.53(10) . . y
O41 Ce2 O61 77.25(10) . . y
O63 Ce2 O61 127.82(10) . . y
O43 Ce2 N51 137.34(11) . . y
O51 Ce2 N51 64.30(10) . . y
O53 Ce2 N51 64.46(10) . . y
O41 Ce2 N51 71.01(11) . . y
O63 Ce2 N51 74.30(11) . . y
O61 Ce2 N51 136.59(11) . . y
O43 Ce2 N41 64.76(11) . . y
O51 Ce2 N41 76.79(11) . . y
O53 Ce2 N41 130.99(11) . . y
O41 Ce2 N41 63.97(10) . . y
O63 Ce2 N41 141.60(11) . . y
O61 Ce2 N41 70.53(10) . . y
N51 Ce2 N41 117.72(11) . . y
O43 Ce2 N61 76.22(11) . . y
O51 Ce2 N61 134.84(11) . . y
O53 Ce2 N61 73.61(10) . . y
O41 Ce2 N61 132.58(11) . . y
O63 Ce2 N61 63.90(11) . . y
O61 Ce2 N61 63.92(10) . . y
N51 Ce2 N61 121.00(11) . . y
N41 Ce2 N61 121.00(11) . . y
O71 La1 O84 83.92(10) . . y
O71 La1 O73 124.24(9) . . y
O84 La1 O73 78.36(10) . . y
O71 La1 O82 70.82(10) . . y
O84 La1 O82 72.04(10) . . y
O73 La1 O82 145.16(10) . . y
O71 La1 O64 138.78(10) . . y
O84 La1 O64 136.85(10) . . y
O73 La1 O64 79.27(10) . . y
O82 La1 O64 110.59(10) . . y
O71 La1 O83 141.66(10) . . y
O84 La1 O83 69.11(10) . . y
O73 La1 O83 77.50(10) . . y
O82 La1 O83 75.10(10) . . y
O64 La1 O83 70.29(10) . . y
O71 La1 O34 73.26(9) . . y
O84 La1 O34 140.49(10) . . y
O73 La1 O34 141.14(10) . . y
O82 La1 O34 70.17(9) . . y
O64 La1 O34 69.29(9) . . y
O83 La1 O34 110.97(10) . . y
O71 La1 N71 62.23(10) . . y
O84 La1 N71 72.70(10) . . y
O73 La1 N71 62.04(10) . . y
O82 La1 N71 123.05(10) . . y
O64 La1 N71 125.75(10) . . y
O83 La1 N71 128.65(11) . . y
O34 La1 N71 120.35(10) . . y
O71 La1 O81 84.41(9) . . y
O84 La1 O81 139.94(9) . . y
O73 La1 O81 77.02(10) . . y
O82 La1 O81 137.82(9) . . y
O64 La1 O81 67.35(9) . . y
O83 La1 O81 133.65(9) . . y
O34 La1 O81 70.24(9) . . y
N71 La1 O81 67.94(10) . . y
O74 La2 O91 76.25(11) 2_667 . y
O74 La2 O92 70.00(11) 2_667 . y
O91 La2 O92 93.86(13) . . y
O74 La2 O94 72.91(11) 2_667 . y
O91 La2 O94 149.16(11) . . y
O92 La2 O94 75.94(12) . . y
O74 La2 O62 121.68(10) 2_667 . y
O91 La2 O62 67.31(11) . . y
O92 La2 O62 68.88(10) . . y
O94 La2 O62 131.26(11) . . y
O74 La2 O96 138.76(11) 2_667 . y
O91 La2 O96 129.65(11) . . y
O92 La2 O96 76.04(11) . . y
O94 La2 O96 76.75(11) . . y
O62 La2 O96 63.02(10) . . y
O74 La2 O93 74.18(10) 2_667 . y
O91 La2 O93 80.39(11) . . y
O92 La2 O93 144.05(10) . . y
O94 La2 O93 90.95(11) . . y
O62 La2 O93 136.71(10) . . y
O96 La2 O93 133.96(10) . . y
O74 La2 O97 141.01(10) 2_667 . y
O91 La2 O97 75.33(11) . . y
O92 La2 O97 137.87(10) . . y
O94 La2 O97 131.12(10) . . y
O62 La2 O97 69.41(9) . . y
O96 La2 O97 80.23(10) . . y
O93 La2 O97 75.23(9) . . y
O74 La2 O95 121.57(10) 2_667 . y
O91 La2 O95 132.67(12) . . y
O92 La2 O95 132.79(11) . . y
O94 La2 O95 66.84(10) . . y
O62 La2 O95 116.65(10) . . y
O96 La2 O95 68.17(10) . . y
O93 La2 O95 66.22(10) . . y
O97 La2 O95 64.66(9) . . y
N11 C11 C12 122.3(4) . . ?
N11 C11 C17 113.3(3) . . ?
C12 C11 C17 124.4(4) . . ?
C13 C12 C11 118.0(4) . . ?
C12 C13 C14 119.7(4) . . ?
C15 C14 C13 118.6(4) . . ?
N11 C15 C14 121.8(4) . . ?
N11 C15 C16 112.6(4) . . ?
C14 C15 C16 125.5(4) . . ?
O14 C16 O13 125.1(4) . . ?
O14 C16 C15 121.4(4) . . ?
O13 C16 C15 113.5(4) . . ?
O12 C17 O11 125.7(4) . . ?
O12 C17 C11 120.7(4) . . ?
O11 C17 C11 113.6(3) . . ?
N21 C21 C22 122.2(4) . . ?
N21 C21 C27 113.4(4) . . ?
C22 C21 C27 124.4(4) . . ?
C21 C22 C23 118.5(4) . . ?
C22 C23 C24 119.1(4) . . ?
C25 C24 C23 118.6(4) . . ?
N21 C25 C24 121.9(4) . . ?
N21 C25 C26 113.3(3) . . ?
C24 C25 C26 124.8(4) . . ?
O24 C26 O23 125.2(4) . . ?
O24 C26 C25 120.5(4) . . ?
O23 C26 C25 114.3(3) . . ?
O22 C27 O21 125.8(4) . . ?
O22 C27 C21 120.1(4) . . ?
O21 C27 C21 114.1(3) . . ?
N31 C31 C32 121.9(4) . . ?
N31 C31 C37 113.9(3) . . ?
C32 C31 C37 124.2(4) . . ?
C33 C32 C31 117.9(4) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 118.4(4) . . ?
N31 C35 C34 121.7(4) . . ?
N31 C35 C36 114.3(3) . . ?
C34 C35 C36 124.0(4) . . ?
O34 C36 O33 125.3(4) . . ?
O34 C36 C35 119.5(4) . . ?
O33 C36 C35 115.2(4) . . ?
O32 C37 O31 125.5(4) . . ?
O32 C37 C31 119.8(4) . . ?
O31 C37 C31 114.7(3) . . ?
N41 C41 C42 121.8(4) . . ?
N41 C41 C47 113.8(3) . . ?
C42 C41 C47 124.4(4) . . ?
C41 C42 C43 118.7(4) . . ?
C42 C43 C44 119.4(4) . . ?
C45 C44 C43 118.4(4) . . ?
N41 C45 C44 121.8(4) . . ?
N41 C45 C46 114.1(4) . . ?
C44 C45 C46 124.1(4) . . ?
O44 C46 O43 124.6(4) . . ?
O44 C46 C45 120.7(4) . . ?
O43 C46 C45 114.6(4) . . ?
O42 C47 O41 124.2(4) . . ?
O42 C47 C41 120.7(4) . . ?
O41 C47 C41 115.0(3) . . ?
N51 C51 C52 121.7(4) . . ?
N51 C51 C57 113.8(4) . . ?
C52 C51 C57 124.5(4) . . ?
C53 C52 C51 118.5(4) . . ?
C52 C53 C54 119.7(4) . . ?
C53 C54 C55 119.0(4) . . ?
N51 C55 C54 121.0(4) . . ?
N51 C55 C56 113.7(4) . . ?
C54 C55 C56 125.2(4) . . ?
O54 C56 O53 125.7(4) . . ?
O54 C56 C55 120.3(4) . . ?
O53 C56 C55 114.0(4) . . ?
O52 C57 O51 125.4(4) . . ?
O52 C57 C51 120.6(4) . . ?
O51 C57 C51 114.0(4) . . ?
N61 C61 C62 122.7(4) . . ?
N61 C61 C67 113.8(4) . . ?
C62 C61 C67 123.5(4) . . ?
C63 C62 C61 118.0(4) . . ?
C62 C63 C64 120.0(4) . . ?
C65 C64 C63 118.0(4) . . ?
N61 C65 C64 122.5(4) . . ?
N61 C65 C66 113.4(4) . . ?
C64 C65 C66 124.0(4) . . ?
O64 C66 O63 124.9(4) . . ?
O64 C66 C65 119.8(4) . . ?
O63 C66 C65 115.3(4) . . ?
O62 C67 O61 124.9(4) . . ?
O62 C67 C61 119.5(4) . . ?
O61 C67 C61 115.5(4) . . ?
N71 C71 C72 121.8(4) . . ?
N71 C71 C77 114.6(3) . . ?
C72 C71 C77 123.6(4) . . ?
C71 C72 C73 118.8(4) . . ?
C72 C73 C74 119.4(4) . . ?
C75 C74 C73 118.2(4) . . ?
N71 C75 C74 122.5(4) . . ?
N71 C75 C76 114.9(3) . . ?
C74 C75 C76 122.5(4) . . ?
O74 C76 O73 125.1(4) . . ?
O74 C76 C75 118.2(4) . . ?
O73 C76 C75 116.7(4) . . ?
O72 C77 O71 125.4(4) . . ?
O72 C77 C71 118.6(4) . . ?
O71 C77 C71 116.0(4) . . ?
C11 N11 C15 119.6(4) . . ?
C11 N11 Ce1 119.7(3) . . ?
C15 N11 Ce1 120.4(3) . . ?
C21 N21 C25 119.6(4) . . ?
C21 N21 Ce1 120.1(3) . . ?
C25 N21 Ce1 119.7(3) . . ?
C35 N31 C31 119.9(4) . . ?
C35 N31 Ce1 119.9(3) . . ?
C31 N31 Ce1 120.1(3) . . ?
C41 N41 C45 119.8(4) . . ?
C41 N41 Ce2 120.5(3) . . ?
C45 N41 Ce2 119.2(3) . . ?
C51 N51 C55 120.0(4) . . ?
C51 N51 Ce2 120.0(3) . . ?
C55 N51 Ce2 120.0(3) . . ?
C61 N61 C65 118.8(4) . . ?
C61 N61 Ce2 120.5(3) . . ?
C65 N61 Ce2 120.7(3) . . ?
C75 N71 C71 119.2(3) . . ?
C75 N71 La1 120.8(3) . . ?
C71 N71 La1 119.8(3) . . ?
C17 O11 Ce1 129.8(3) . . ?
C16 O13 Ce1 130.1(3) . . ?
C27 O21 Ce1 128.2(3) . . ?
C26 O23 Ce1 128.2(3) . . ?
C37 O31 Ce1 127.7(3) . . ?
C36 O33 Ce1 126.1(3) . . ?
C36 O34 La1 144.0(3) . . ?
C47 O41 Ce2 126.4(3) . . ?
C46 O43 Ce2 126.7(3) . . ?
C57 O51 Ce2 127.9(3) . . ?
C56 O53 Ce2 126.9(3) . . ?
C67 O61 Ce2 126.1(2) . . ?
C67 O62 La2 144.6(3) . . ?
C66 O63 Ce2 126.6(3) . . ?
C66 O64 La1 144.2(3) . . ?
C77 O71 La1 127.2(3) . . ?
C76 O73 La1 125.2(3) . . ?
C76 O74 La2 160.1(3) . 2_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O13 2.313(3) . y
Ce1 O11 2.313(3) . y
Ce1 O23 2.340(3) . y
Ce1 O21 2.354(3) . y
Ce1 O31 2.378(3) . y
Ce1 O33 2.396(3) . y
Ce1 N21 2.517(3) . y
Ce1 N31 2.537(3) . y
Ce1 N11 2.537(3) . y
Ce2 O43 2.332(3) . y
Ce2 O51 2.336(3) . y
Ce2 O53 2.343(3) . y
Ce2 O41 2.371(3) . y
Ce2 O63 2.377(3) . y
Ce2 O61 2.385(3) . y
Ce2 N51 2.492(3) . y
Ce2 N41 2.498(3) . y
Ce2 N61 2.507(3) . y
La1 O71 2.478(3) . y
La1 O84 2.513(3) . y
La1 O73 2.525(3) . y
La1 O82 2.530(3) . y
La1 O64 2.562(3) . y
La1 O83 2.563(3) . y
La1 O34 2.584(3) . y
La1 N71 2.605(3) . y
La1 O81 2.648(3) . y
La2 O74 2.471(3) 2_667 y
La2 O91 2.493(3) . y
La2 O92 2.498(3) . y
La2 O94 2.546(3) . y
La2 O62 2.556(3) . y
La2 O96 2.558(3) . y
La2 O93 2.568(3) . y
La2 O97 2.618(3) . y
La2 O95 2.647(3) . y
C11 N11 1.332(5) . ?
C11 C12 1.387(6) . ?
C11 C17 1.509(6) . ?
C12 C13 1.385(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.381(6) . ?
C15 N11 1.335(5) . ?
C15 C16 1.511(6) . ?
C16 O14 1.222(5) . ?
C16 O13 1.293(5) . ?
C17 O12 1.222(5) . ?
C17 O11 1.291(5) . ?
C21 N21 1.337(5) . ?
C21 C22 1.387(6) . ?
C21 C27 1.514(6) . ?
C22 C23 1.388(7) . ?
C23 C24 1.398(6) . ?
C24 C25 1.385(6) . ?
C25 N21 1.338(5) . ?
C25 C26 1.505(6) . ?
C26 O24 1.241(5) . ?
C26 O23 1.283(5) . ?
C27 O22 1.224(5) . ?
C27 O21 1.286(5) . ?
C31 N31 1.335(5) . ?
C31 C32 1.393(6) . ?
C31 C37 1.506(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.380(6) . ?
C34 C35 1.392(6) . ?
C35 N31 1.331(5) . ?
C35 C36 1.504(6) . ?
C36 O34 1.230(5) . ?
C36 O33 1.293(5) . ?
C37 O32 1.235(5) . ?
C37 O31 1.282(5) . ?
C41 N41 1.336(5) . ?
C41 C42 1.385(6) . ?
C41 C47 1.496(6) . ?
C42 C43 1.390(6) . ?
C43 C44 1.390(6) . ?
C44 C45 1.387(6) . ?
C45 N41 1.343(5) . ?
C45 C46 1.492(6) . ?
C46 O44 1.230(5) . ?
C46 O43 1.302(5) . ?
C47 O42 1.235(5) . ?
C47 O41 1.291(5) . ?
C51 N51 1.337(5) . ?
C51 C52 1.384(6) . ?
C51 C57 1.510(6) . ?
C52 C53 1.378(6) . ?
C53 C54 1.380(6) . ?
C54 C55 1.382(6) . ?
C55 N51 1.341(5) . ?
C55 C56 1.514(6) . ?
C56 O54 1.216(5) . ?
C56 O53 1.295(5) . ?
C57 O52 1.221(5) . ?
C57 O51 1.283(5) . ?
C61 N61 1.337(5) . ?
C61 C62 1.390(6) . ?
C61 C67 1.497(6) . ?
C62 C63 1.379(6) . ?
C63 C64 1.391(6) . ?
C64 C65 1.385(6) . ?
C65 N61 1.339(5) . ?
C65 C66 1.504(6) . ?
C66 O64 1.237(5) . ?
C66 O63 1.286(5) . ?
C67 O62 1.233(5) . ?
C67 O61 1.286(5) . ?
C71 N71 1.343(5) . ?
C71 C72 1.382(6) . ?
C71 C77 1.516(5) . ?
C72 C73 1.387(6) . ?
C73 C74 1.388(6) . ?
C74 C75 1.383(6) . ?
C75 N71 1.335(5) . ?
C75 C76 1.510(6) . ?
C76 O74 1.256(5) . ?
C76 O73 1.270(5) . ?
C77 O72 1.249(5) . ?
C77 O71 1.256(5) . ?
O74 La2 2.471(3) 2_667 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336830
