#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303806.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_4303806
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         'C21 H9 Ce N3 O12, C7 H16 Gd N O10, 7(H2 O)'
_chemical_formula_sum            'C28 H39 Ce Gd N4 O29'
_chemical_formula_weight         1193.00
_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                109.9820(10)
_cell_angle_beta                 105.5330(10)
_cell_angle_gamma                99.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0974(11)
_cell_length_b                   12.8900(11)
_cell_length_c                   14.6971(13)
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.54
_cell_volume                     1987.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.934
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0317
_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)+(0.0457P)²+1.6459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                8243
_reflns_number_total             9239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_07.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303806
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
Ce Ce 0.742362(15) 0.172964(15) 0.877230(14) 0.02132(6) Uani 1 1 d . . .
Gd Gd 0.128159(15) 0.242092(14) 0.482187(12) 0.02515(6) Uani 1 1 d . . .
C11 C 0.9927(3) 0.1431(3) 1.0219(3) 0.0246(7) Uani 1 1 d . . .
C12 C 1.1100(3) 0.1419(3) 1.0616(3) 0.0295(7) Uani 1 1 d . . .
H12 H 1.1385 0.1370 1.1249 0.035 Uiso 1 1 calc R . .
C13 C 1.1833(3) 0.1482(3) 1.0050(3) 0.0321(8) Uani 1 1 d . . .
H13 H 1.2623 0.1475 1.0297 0.039 Uiso 1 1 calc R . .
C14 C 1.1383(3) 0.1558(3) 0.9104(3) 0.0301(7) Uani 1 1 d . . .
H14 H 1.1859 0.1590 0.8706 0.036 Uiso 1 1 calc R . .
C21 C 0.5478(3) -0.0910(3) 0.8054(3) 0.0247(7) Uani 1 1 d . . .
C22 C 0.4508(3) -0.1735(3) 0.7950(3) 0.0312(8) Uani 1 1 d . . .
H22 H 0.4431 -0.2514 0.7619 0.037 Uiso 1 1 calc R . .
C23 C 0.3655(3) -0.1386(3) 0.8345(3) 0.0323(8) Uani 1 1 d . . .
H23 H 0.2991 -0.1929 0.8278 0.039 Uiso 1 1 calc R . .
C24 C 0.3797(3) -0.0227(3) 0.8841(3) 0.0286(7) Uani 1 1 d . . .
H24 H 0.3230 0.0024 0.9111 0.034 Uiso 1 1 calc R . .
C25 C 0.4798(3) 0.0562(3) 0.8930(3) 0.0232(6) Uani 1 1 d . . .
C26 C 0.5084(3) 0.1852(3) 0.9486(3) 0.0260(7) Uani 1 1 d . . .
C27 C 0.6473(3) -0.1161(3) 0.7661(3) 0.0262(7) Uani 1 1 d . . .
C31 C 0.6399(4) 0.3443(3) 0.7644(3) 0.0395(9) Uani 1 1 d . . .
C32 C 0.6230(6) 0.4411(4) 0.7507(5) 0.081(2) Uani 1 1 d . . .
H32 H 0.5637 0.4352 0.6923 0.097 Uiso 1 1 calc R . .
C33 C 0.6958(7) 0.5477(4) 0.8253(6) 0.110(3) Uani 1 1 d . . .
H33 H 0.6872 0.6146 0.8170 0.132 Uiso 1 1 calc R . .
C34 C 0.7805(6) 0.5537(4) 0.9114(5) 0.080(2) Uani 1 1 d . . .
H34 H 0.8302 0.6247 0.9624 0.096 Uiso 1 1 calc R . .
C35 C 0.7914(4) 0.4540(3) 0.9216(3) 0.0381(9) Uani 1 1 d . . .
C36 C 0.8750(4) 0.4487(3) 1.0140(3) 0.0355(8) Uani 1 1 d . . .
C37 C 0.5686(4) 0.2230(3) 0.6902(3) 0.0374(9) Uani 1 1 d . . .
C41 C 0.2418(3) 0.4699(3) 0.7159(3) 0.0321(8) Uani 1 1 d . . .
C42 C 0.3024(4) 0.5389(3) 0.8208(3) 0.0413(10) Uani 1 1 d . . .
H42 H 0.3071 0.6168 0.8475 0.050 Uiso 1 1 calc R . .
C43 C 0.3554(4) 0.4899(4) 0.8842(3) 0.0458(10) Uani 1 1 d . . .
H43 H 0.3967 0.5348 0.9543 0.055 Uiso 1 1 calc R . .
C44 C 0.3469(4) 0.3735(3) 0.8434(3) 0.0369(9) Uani 1 1 d . . .
H44 H 0.3823 0.3388 0.8848 0.044 Uiso 1 1 calc R . .
C45 C 0.2839(3) 0.3111(3) 0.7393(3) 0.0285(7) Uani 1 1 d . . .
C46 C 0.2637(3) 0.1849(3) 0.6821(3) 0.0294(7) Uani 1 1 d . . .
C47 C 0.1805(4) 0.5127(3) 0.6391(3) 0.0356(8) Uani 1 1 d . . .
C51 C 1.0209(3) 0.1585(3) 0.8773(3) 0.0246(7) Uani 1 1 d . . .
C61 C 0.9607(3) 0.1730(3) 0.7803(3) 0.0264(7) Uani 1 1 d . . .
C71 C 0.9023(3) 0.1357(3) 1.0755(3) 0.0281(7) Uani 1 1 d . . .
N11 N 0.9507(2) 0.1518(2) 0.9328(2) 0.0234(6) Uani 1 1 d . . .
N21 N 0.5618(2) 0.0221(2) 0.8542(2) 0.0216(5) Uani 1 1 d . . .
N31 N 0.7229(3) 0.3510(2) 0.8484(2) 0.0291(6) Uani 1 1 d . . .
N41 N 0.2335(3) 0.3580(2) 0.6762(2) 0.0273(6) Uani 1 1 d . . .
O11 O 0.7973(2) 0.1292(2) 1.02260(19) 0.0304(5) Uani 1 1 d . . .
O12 O 0.9340(3) 0.1362(3) 1.1622(2) 0.0495(8) Uani 1 1 d . . .
O13 O 0.8569(2) 0.1863(2) 0.76991(19) 0.0297(5) Uani 1 1 d . . .
O14 O 1.0138(3) 0.1715(2) 0.7187(2) 0.0371(6) Uani 1 1 d . . .
O21 O 0.7267(2) -0.0264(2) 0.78079(19) 0.0289(5) Uani 1 1 d . . .
O22 O 0.6489(2) -0.2165(2) 0.7266(2) 0.0385(6) Uani 1 1 d . . .
O23 O 0.6064(2) 0.2414(2) 0.9473(2) 0.0318(6) Uani 1 1 d . . .
O24 O 0.4415(2) 0.2276(2) 0.9887(2) 0.0363(6) Uani 1 1 d . . .
O31 O 0.5983(2) 0.1445(2) 0.7166(2) 0.0326(6) Uani 1 1 d . . .
O32 O 0.4894(3) 0.2054(3) 0.6088(3) 0.0700(12) Uani 1 1 d . . .
O33 O 0.8703(2) 0.3457(2) 1.0081(2) 0.0342(6) Uani 1 1 d . . .
O34 O 0.9402(3) 0.5372(3) 1.0892(2) 0.0530(8) Uani 1 1 d . . .
O41 O 0.1414(3) 0.4423(2) 0.5447(2) 0.0358(6) Uani 1 1 d . . .
O42 O 0.1734(3) 0.6123(2) 0.6725(3) 0.0619(10) Uani 1 1 d . . .
O43 O 0.2054(2) 0.1383(2) 0.58905(19) 0.0333(6) Uani 1 1 d . . .
O44 O 0.3106(3) 0.1332(2) 0.7367(2) 0.0425(7) Uani 1 1 d . . .
H44A H 0.2880 0.0653 0.6987 0.064 Uiso 1 1 d R . .
O51 O 0.1665(3) 0.2831(3) 0.3413(2) 0.0563(9) Uani 1 1 d . . .
H51A H 0.1098 0.2820 0.2906 0.084 Uiso 1 1 d R . .
H51B H 0.2102 0.2616 0.3111 0.084 Uiso 1 1 d R . .
O52 O -0.0598(3) 0.2396(2) 0.3623(2) 0.0394(6) Uani 1 1 d . . .
H52A H -0.0922 0.2949 0.3646 0.059 Uiso 1 1 d R . .
H52B H -0.0750 0.2087 0.2930 0.059 Uiso 1 1 d R . .
O53 O -0.0171(3) 0.0503(2) 0.4118(3) 0.0493(8) Uani 1 1 d . . .
H53B H -0.0251 -0.0161 0.3754 0.074 Uiso 1 1 d R . .
H53A H -0.0556 0.0515 0.4437 0.074 Uiso 1 1 d R . .
O54 O -0.0217(3) 0.2471(3) 0.5647(2) 0.0395(6) Uani 1 1 d . . .
H54B H -0.0212 0.2296 0.6131 0.059 Uiso 1 1 d R . .
H54A H -0.0540 0.2908 0.5714 0.059 Uiso 1 1 d R . .
O55 O 0.1971(3) 0.0871(2) 0.3864(3) 0.0529(8) Uani 1 1 d . . .
H55A H 0.2000 0.0289 0.3978 0.079 Uiso 1 1 d R . .
H55B H 0.2231 0.0725 0.3285 0.079 Uiso 1 1 d R . .
O56 O 0.3443(2) 0.3218(3) 0.5237(2) 0.0422(7) Uani 1 1 d . . .
H56A H 0.3804 0.3401 0.5901 0.063 Uiso 1 1 d R . .
H56B H 0.3406 0.3701 0.5006 0.063 Uiso 1 1 d R . .
O1W O 0.2685(4) 0.9234(3) 0.6217(3) 0.0776(13) Uani 1 1 d . . .
H1A H 0.3407 0.9176 0.6221 0.116 Uiso 1 1 d R . .
H1B H 0.2408 0.9106 0.5602 0.116 Uiso 1 1 d R . .
O2W O 0.3175(9) 0.9595(8) 0.4581(4) 0.228(6) Uani 1 1 d . . .
H2A H 0.3196 0.9204 0.4001 0.343 Uiso 1 1 d R . .
H2B H 0.3810 0.9507 0.4889 0.343 Uiso 1 1 d R . .
O3W O 0.4535(5) 0.5571(4) 0.5987(5) 0.120(2) Uani 1 1 d . . .
H3A H 0.4094 0.5615 0.5523 0.181 Uiso 1 1 d R . .
H3B H 0.5087 0.6205 0.6347 0.181 Uiso 1 1 d R . .
O4W O 0.8617(4) 0.4140(4) 0.5701(3) 0.0816(13) Uani 1 1 d . . .
H4B H 0.8718 0.4679 0.6197 0.122 Uiso 1 1 d R . .
H4A H 0.8690 0.4617 0.5397 0.122 Uiso 1 1 d R . .
O5W O 0.0259(5) 0.4178(6) 0.2309(4) 0.120(2) Uani 1 1 d . . .
H5A H 0.0222 0.4526 0.1915 0.180 Uiso 1 1 d R . .
H5B H -0.0278 0.3426 0.1915 0.180 Uiso 1 1 d R . .
O6W O 0.4902(9) 0.9167(9) 0.5668(7) 0.218(5) Uani 1 1 d . . .
H6A H 0.5328 0.9597 0.6203 0.328 Uiso 1 1 d R . .
H6B H 0.5299 0.8769 0.5459 0.328 Uiso 1 1 d R . .
O7W O 0.3703(8) 0.7004(9) 0.5208(7) 0.214(5) Uani 1 1 d . . .
H7A H 0.3022 0.6794 0.5176 0.322 Uiso 1 1 d R . .
H7B H 0.3922 0.7025 0.4712 0.322 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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O23 Ce O33 80.89(9) . . y
O23 Ce O11 82.90(9) . . y
O33 Ce O11 76.20(9) . . y
O23 Ce O13 146.04(9) . . y
O33 Ce O13 90.48(9) . . y
O11 Ce O13 126.99(9) . . y
O23 Ce O31 84.29(9) . . y
O33 Ce O31 127.67(9) . . y
O11 Ce O31 150.41(9) . . y
O13 Ce O31 75.18(9) . . y
O23 Ce O21 126.77(8) . . y
O33 Ce O21 144.22(9) . . y
O11 Ce O21 84.66(9) . . y
O13 Ce O21 77.20(8) . . y
O31 Ce O21 81.87(8) . . y
O23 Ce N31 71.43(10) . . y
O33 Ce N31 64.20(9) . . y
O11 Ce N31 135.23(9) . . y
O13 Ce N31 75.23(9) . . y
O31 Ce N31 63.49(9) . . y
O21 Ce N31 140.04(9) . . y
O23 Ce N11 140.28(9) . . y
O33 Ce N11 70.95(9) . . y
O11 Ce N11 63.85(9) . . y
O13 Ce N11 63.29(9) . . y
O31 Ce N11 135.18(9) . . y
O21 Ce N11 73.52(8) . . y
N31 Ce N11 117.18(9) . . y
O23 Ce N21 64.04(8) . . y
O33 Ce N21 136.28(9) . . y
O11 Ce N21 74.39(9) . . y
O13 Ce N21 133.17(9) . . y
O31 Ce N21 76.02(9) . . y
O21 Ce N21 62.76(8) . . y
N31 Ce N21 121.61(9) . . y
N11 Ce N21 121.20(9) . . y
O41 Gd O54 79.27(10) . . y
O41 Gd O55 147.46(10) . . y
O54 Gd O55 133.24(10) . . y
O41 Gd O51 80.56(11) . . y
O54 Gd O51 139.08(10) . . y
O55 Gd O51 72.33(11) . . y
O41 Gd O52 79.00(9) . . y
O54 Gd O52 71.20(9) . . y
O55 Gd O52 107.39(11) . . y
O51 Gd O52 70.22(10) . . y
O41 Gd O56 80.85(10) . . y
O54 Gd O56 140.66(10) . . y
O55 Gd O56 72.90(11) . . y
O51 Gd O56 68.87(10) . . y
O52 Gd O56 136.66(10) . . y
O41 Gd O53 141.66(10) . . y
O54 Gd O53 69.02(10) . . y
O55 Gd O53 66.89(11) . . y
O51 Gd O53 109.77(12) . . y
O52 Gd O53 70.94(10) . . y
O56 Gd O53 137.49(10) . . y
O41 Gd O43 126.01(8) . . y
O54 Gd O43 83.50(9) . . y
O55 Gd O43 69.02(10) . . y
O51 Gd O43 136.53(10) . . y
O52 Gd O43 140.70(10) . . y
O56 Gd O43 81.30(9) . . y
O53 Gd O43 72.13(10) . . y
O41 Gd N41 63.98(9) . . y
O54 Gd N41 71.42(10) . . y
O55 Gd N41 121.13(11) . . y
O51 Gd N41 128.35(11) . . y
O52 Gd N41 131.08(9) . . y
O56 Gd N41 69.39(10) . . y
O53 Gd N41 121.47(10) . . y
O43 Gd N41 62.04(8) . . y
N11 C11 C12 121.9(3) . . ?
N11 C11 C71 114.2(3) . . ?
C12 C11 C71 123.9(3) . . ?
C13 C12 C11 118.4(3) . . ?
C12 C13 C14 119.6(3) . . ?
C51 C14 C13 118.2(3) . . ?
N21 C21 C22 121.6(3) . . ?
N21 C21 C27 113.5(3) . . ?
C22 C21 C27 124.9(3) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C24 C25 119.0(3) . . ?
N21 C25 C24 121.5(3) . . ?
N21 C25 C26 114.1(3) . . ?
C24 C25 C26 124.3(3) . . ?
O24 C26 O23 125.8(3) . . ?
O24 C26 C25 120.8(3) . . ?
O23 C26 C25 113.4(3) . . ?
O22 C27 O21 125.8(3) . . ?
O22 C27 C21 119.5(3) . . ?
O21 C27 C21 114.7(3) . . ?
N31 C31 C32 121.5(4) . . ?
N31 C31 C37 113.6(3) . . ?
C32 C31 C37 124.9(4) . . ?
C31 C32 C33 118.8(5) . . ?
C34 C33 C32 119.3(5) . . ?
C35 C34 C33 119.2(4) . . ?
N31 C35 C34 121.4(4) . . ?
N31 C35 C36 114.0(3) . . ?
C34 C35 C36 124.6(4) . . ?
O34 C36 O33 124.4(4) . . ?
O34 C36 C35 121.1(4) . . ?
O33 C36 C35 114.6(3) . . ?
O32 C37 O31 124.8(4) . . ?
O32 C37 C31 119.7(4) . . ?
O31 C37 C31 115.4(3) . . ?
N41 C41 C42 121.5(3) . . ?
N41 C41 C47 114.4(3) . . ?
C42 C41 C47 124.1(3) . . ?
C43 C42 C41 118.9(4) . . ?
C42 C43 C44 119.9(4) . . ?
C45 C44 C43 117.5(3) . . ?
N41 C45 C44 123.3(3) . . ?
N41 C45 C46 111.6(3) . . ?
C44 C45 C46 125.1(3) . . ?
O43 C46 O44 124.9(3) . . ?
O43 C46 C45 119.3(3) . . ?
O44 C46 C45 115.7(3) . . ?
O42 C47 O41 126.1(4) . . ?
O42 C47 C41 117.7(4) . . ?
O41 C47 C41 116.1(3) . . ?
N11 C51 C14 121.5(3) . . ?
N11 C51 C61 113.5(3) . . ?
C14 C51 C61 125.0(3) . . ?
O14 C61 O13 125.7(3) . . ?
O14 C61 C51 119.3(3) . . ?
O13 C61 C51 115.0(3) . . ?
O12 C71 O11 126.2(3) . . ?
O12 C71 C11 119.8(3) . . ?
O11 C71 C11 114.0(3) . . ?
C11 N11 C51 120.3(3) . . ?
C11 N11 Ce 118.9(2) . . ?
C51 N11 Ce 120.6(2) . . ?
C25 N21 C21 119.6(3) . . ?
C25 N21 Ce 118.9(2) . . ?
C21 N21 Ce 121.6(2) . . ?
C31 N31 C35 119.8(3) . . ?
C31 N31 Ce 120.8(2) . . ?
C35 N31 Ce 119.2(2) . . ?
C41 N41 C45 118.9(3) . . ?
C41 N41 Gd 118.8(2) . . ?
C45 N41 Gd 122.3(2) . . ?
C71 O11 Ce 126.9(2) . . ?
C61 O13 Ce 127.3(2) . . ?
C27 O21 Ce 127.2(2) . . ?
C26 O23 Ce 129.5(2) . . ?
C37 O31 Ce 126.4(2) . . ?
C36 O33 Ce 127.9(2) . . ?
C47 O41 Gd 125.9(2) . . ?
C46 O43 Gd 124.5(2) . . ?
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
Ce O23 2.306(2) . y
Ce O33 2.317(3) . y
Ce O11 2.348(2) . y
Ce O13 2.390(2) . y
Ce O31 2.395(2) . y
Ce O21 2.419(2) . y
Ce N31 2.510(3) . y
Ce N11 2.524(3) . y
Ce N21 2.528(3) . y
Gd O41 2.386(3) . y
Gd O54 2.434(3) . y
Gd O55 2.436(3) . y
Gd O51 2.443(3) . y
Gd O52 2.463(3) . y
Gd O56 2.465(3) . y
Gd O53 2.466(3) . y
Gd O43 2.490(3) . y
Gd N41 2.547(3) . y
C11 N11 1.322(4) . ?
C11 C12 1.387(5) . ?
C11 C71 1.518(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.394(5) . ?
C14 C51 1.383(5) . ?
C21 N21 1.343(4) . ?
C21 C22 1.379(5) . ?
C21 C27 1.504(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.388(5) . ?
C25 N21 1.335(4) . ?
C25 C26 1.510(5) . ?
C26 O24 1.218(4) . ?
C26 O23 1.290(4) . ?
C27 O22 1.231(4) . ?
C27 O21 1.285(4) . ?
C31 N31 1.331(5) . ?
C31 C32 1.368(6) . ?
C31 C37 1.502(5) . ?
C32 C33 1.383(7) . ?
C33 C34 1.368(8) . ?
C34 C35 1.367(6) . ?
C35 N31 1.335(5) . ?
C35 C36 1.491(6) . ?
C36 O34 1.230(5) . ?
C36 O33 1.291(5) . ?
C37 O32 1.235(5) . ?
C37 O31 1.272(4) . ?
C41 N41 1.333(4) . ?
C41 C42 1.394(5) . ?
C41 C47 1.499(5) . ?
C42 C43 1.377(6) . ?
C43 C44 1.386(5) . ?
C44 C45 1.378(5) . ?
C45 N41 1.342(4) . ?
C45 C46 1.494(5) . ?
C46 O43 1.229(4) . ?
C46 O44 1.287(4) . ?
C47 O42 1.235(5) . ?
C47 O41 1.271(5) . ?
C51 N11 1.338(4) . ?
C51 C61 1.506(5) . ?
C61 O14 1.240(4) . ?
C61 O13 1.272(4) . ?
C71 O12 1.225(4) . ?
C71 O11 1.272(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336828
