#------------------------------------------------------------------------------
#$Date: 2016-03-25 21:21:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030370.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_7030370
loop_
_publ_author_name
'Chen, Mao-Long'
'Hou, Yu-Hui'
'Xia, Wen-Sheng'
'Weng, Wei-Zheng'
'Cao, Ze-Xing'
'Zhou, Zhao-Hui'
'Wan, Hui-Lin'
_publ_section_title
;
 Dimeric 1,3-propanediaminetetraacetato lanthanides as the precursors of
 catalysts for the oxidative coupling of methane.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8690
_journal_page_last               8697
_journal_paper_doi               10.1039/c4dt00104d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C22 H60 Ce2 N6 O28'
_chemical_formula_weight         1137.00
_chemical_name_systematic
; 
 ? 
;
_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                101.806(3)
_cell_angle_beta                 105.137(3)
_cell_angle_gamma                99.966(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1815(4)
_cell_length_b                   10.7611(4)
_cell_length_c                   11.3292(4)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3928
_cell_measurement_theta_min      2.6983
_cell_volume                     1026.83(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9075
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_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)+(0.0266P)²+0.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                3992
_reflns_number_total             4252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00104d2.cif
_cod_data_source_block           pp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030369--7030373.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030370
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
Ce1 Ce 0.599763(19) 0.589350(15) 0.701732(14) 0.01206(6) Uani 1 1 d .
C1 C 0.8803(3) 0.6432(3) 0.5366(3) 0.0176(6) Uani 1 1 d .
H1A H 0.9388 0.5746 0.5442 0.021 Uiso 1 1 calc R
H1B H 0.9369 0.7083 0.5038 0.021 Uiso 1 1 calc R
C2 C 0.7215(4) 0.5818(3) 0.4422(3) 0.0161(6) Uani 1 1 d .
C3 C 1.0119(4) 0.6954(3) 0.7620(3) 0.0196(6) Uani 1 1 d .
H3A H 1.0989 0.7727 0.7814 0.023 Uiso 1 1 calc R
H3B H 1.0459 0.6172 0.7273 0.023 Uiso 1 1 calc R
C4 C 0.9786(4) 0.6835(3) 0.8844(3) 0.0172(6) Uani 1 1 d .
C5 C 0.4718(4) 0.8693(3) 0.8026(3) 0.0188(6) Uani 1 1 d .
H5A H 0.4759 0.9639 0.8265 0.023 Uiso 1 1 calc R
H5B H 0.4169 0.8269 0.8538 0.023 Uiso 1 1 calc R
C6 C 0.3807(4) 0.8128(3) 0.6634(3) 0.0176(6) Uani 1 1 d .
C7 C 0.6880(4) 0.8583(3) 0.9679(3) 0.0163(6) Uani 1 1 d .
H7A H 0.6656 0.9360 1.0172 0.020 Uiso 1 1 calc R
H7B H 0.8021 0.8693 0.9937 0.020 Uiso 1 1 calc R
C8 C 0.6129(4) 0.7366(3) 0.9987(3) 0.0164(6) Uani 1 1 d .
C9 C 0.8864(4) 0.8495(3) 0.6697(3) 0.0176(6) Uani 1 1 d .
H9A H 0.7971 0.8551 0.6014 0.021 Uiso 1 1 calc R
H9B H 0.9822 0.8855 0.6511 0.021 Uiso 1 1 calc R
C10 C 0.8868(4) 0.9368(3) 0.7945(3) 0.0176(6) Uani 1 1 d .
H10A H 0.9308 0.8981 0.8638 0.021 Uiso 1 1 calc R
H10B H 0.9572 1.0232 0.8098 0.021 Uiso 1 1 calc R
C11 C 0.7298(4) 0.9581(3) 0.8023(3) 0.0186(6) Uani 1 1 d .
H11A H 0.7474 1.0404 0.8677 0.022 Uiso 1 1 calc R
H11B H 0.6714 0.9697 0.7201 0.022 Uiso 1 1 calc R
N1 N 0.8776(3) 0.7084(2) 0.6642(2) 0.0140(5) Uani 1 1 d .
N2 N 0.6314(3) 0.8511(2) 0.8326(2) 0.0150(5) Uani 1 1 d .
N3 N 0.7520(3) 0.4935(3) 1.0707(3) 0.0221(6) Uani 1 1 d D
H2 H 0.6609 0.4532 1.1011 0.027 Uiso 1 1 d RD
H1 H 0.8429 0.5673 1.1227 0.027 Uiso 1 1 d RD
H3 H 0.7726 0.4059 1.0376 0.027 Uiso 1 1 d RD
H4 H 0.7042 0.5203 0.9971 0.027 Uiso 1 1 d RD
O1 O 0.6037(2) 0.59010(19) 0.48050(19) 0.0156(4) Uani 1 1 d .
O2 O 0.7082(3) 0.5207(2) 0.3332(2) 0.0247(5) Uani 1 1 d .
O3 O 0.8394(2) 0.6464(2) 0.8812(2) 0.0188(5) Uani 1 1 d .
O4 O 1.0946(3) 0.7071(2) 0.9800(2) 0.0245(5) Uani 1 1 d .
O5 O 0.4266(3) 0.7240(2) 0.6013(2) 0.0226(5) Uani 1 1 d .
O6 O 0.2642(3) 0.8526(2) 0.6199(2) 0.0247(5) Uani 1 1 d .
O7 O 0.5379(2) 0.63832(19) 0.90703(19) 0.0184(5) Uani 1 1 d .
O8 O 0.6324(3) 0.7400(2) 1.1120(2) 0.0262(5) Uani 1 1 d .
O1W O 0.5747(3) 0.3881(2) 0.7915(2) 0.0218(5) Uani 1 1 d D
H1W1 H 0.500(3) 0.361(3) 0.818(3) 0.026 Uiso 1 1 d D
H1W2 H 0.596(4) 0.326(2) 0.747(3) 0.026 Uiso 1 1 d D
O2W O 0.7514(3) 0.4282(2) 0.6329(2) 0.0191(5) Uani 1 1 d .
H2W2 H 0.806(4) 0.402(4) 0.678(4) 0.023 Uiso 1 1 d .
H2W1 H 0.708(4) 0.371(4) 0.566(4) 0.023 Uiso 1 1 d .
O3W O 0.5169(4) 0.1434(3) 0.6078(3) 0.0540(8) Uani 1 1 d D
H3W1 H 0.5246 0.1691 0.5438 0.065 Uiso 1 1 d GD
H3W2 H 0.4215 0.1235 0.6041 0.065 Uiso 1 1 d GD
O4W O 0.9141(3) 0.1302(3) 0.6158(2) 0.0308(6) Uani 1 1 d .
H4W2 H 1.005(5) 0.122(4) 0.606(4) 0.037 Uiso 1 1 d .
H4W1 H 0.870(5) 0.140(4) 0.553(4) 0.037 Uiso 1 1 d .
O5W O 0.2180(3) 0.1022(2) 0.6511(3) 0.0315(6) Uani 1 1 d D
H5W1 H 0.224(5) 0.0244(17) 0.648(4) 0.038 Uiso 1 1 d D
H5W2 H 0.247(5) 0.141(4) 0.722(4) 0.038 Uiso 1 1 d .
O6W O 0.9525(3) 0.3409(3) 0.8010(3) 0.0268(5) Uani 1 1 d .
H6W2 H 0.947(5) 0.271(4) 0.750(4) 0.032 Uiso 1 1 d .
H6W1 H 0.936(5) 0.319(4) 0.854(4) 0.032 Uiso 1 1 d .
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'
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
O3 Ce1 O7 69.95(7) . .
O3 Ce1 O1 122.08(7) . .
O7 Ce1 O1 160.98(7) . .
O3 Ce1 O2W 76.48(8) . .
O7 Ce1 O2W 127.51(7) . .
O1 Ce1 O2W 71.42(7) . .
O3 Ce1 O5 133.14(7) . .
O7 Ce1 O5 94.16(7) . .
O1 Ce1 O5 66.83(7) . .
O2W Ce1 O5 137.63(7) . .
O3 Ce1 O1 147.51(7) . 2_666
O7 Ce1 O1 115.83(7) . 2_666
O1 Ce1 O1 63.17(8) . 2_666
O2W Ce1 O1 75.81(7) . 2_666
O5 Ce1 O1 79.31(7) . 2_666
O3 Ce1 O1W 77.28(7) . .
O7 Ce1 O1W 68.45(7) . .
O1 Ce1 O1W 126.26(7) . .
O2W Ce1 O1W 65.57(7) . .
O5 Ce1 O1W 138.81(8) . .
O1 Ce1 O1W 76.04(7) 2_666 .
O3 Ce1 O2 134.24(7) . 2_666
O7 Ce1 O2 69.14(7) . 2_666
O1 Ce1 O2 102.98(7) . 2_666
O2W Ce1 O2 114.52(7) . 2_666
O5 Ce1 O2 69.54(7) . 2_666
O1 Ce1 O2 48.60(6) 2_666 2_666
O1W Ce1 O2 69.38(7) . 2_666
O3 Ce1 N1 62.68(7) . .
O7 Ce1 N1 124.76(7) . .
O1 Ce1 N1 60.66(7) . .
O2W Ce1 N1 66.57(7) . .
O5 Ce1 N1 97.98(7) . .
O1 Ce1 N1 119.35(7) 2_666 .
O1W Ce1 N1 122.83(7) . .
O2 Ce1 N1 163.03(7) 2_666 .
O3 Ce1 N2 74.00(7) . .
O7 Ce1 N2 59.88(7) . .
O1 Ce1 N2 107.01(7) . .
O2W Ce1 N2 143.23(8) . .
O5 Ce1 N2 60.36(7) . .
O1 Ce1 N2 137.83(7) 2_666 .
O1W Ce1 N2 126.72(7) . .
O2 Ce1 N2 101.77(7) 2_666 .
N1 Ce1 N2 80.55(7) . .
O3 Ce1 C2 150.27(7) . 2_666
O7 Ce1 C2 93.00(7) . 2_666
O1 Ce1 C2 81.50(7) . 2_666
O2W Ce1 C2 97.22(8) . 2_666
O5 Ce1 C2 70.13(8) . 2_666
O1 Ce1 C2 24.72(7) 2_666 2_666
O1W Ce1 C2 73.75(8) . 2_666
O2 Ce1 C2 24.19(7) 2_666 2_666
N1 Ce1 C2 141.66(7) . 2_666
N2 Ce1 C2 119.19(8) . 2_666
N1 C1 C2 114.0(2) . .
O2 C2 O1 122.0(3) . .
O2 C2 C1 120.2(3) . .
O1 C2 C1 117.7(3) . .
O2 C2 Ce1 66.00(16) . 2_666
O1 C2 Ce1 57.25(15) . 2_666
C1 C2 Ce1 164.74(19) . 2_666
N1 C3 C4 113.8(3) . .
O4 C4 O3 125.3(3) . .
O4 C4 C3 116.1(3) . .
O3 C4 C3 118.5(3) . .
N2 C5 C6 112.7(3) . .
O6 C6 O5 124.9(3) . .
O6 C6 C5 118.2(3) . .
O5 C6 C5 116.9(3) . .
N2 C7 C8 112.0(2) . .
O8 C8 O7 124.7(3) . .
O8 C8 C7 117.7(3) . .
O7 C8 C7 117.5(3) . .
N1 C9 C10 116.5(2) . .
C11 C10 C9 116.0(3) . .
N2 C11 C10 115.4(2) . .
C3 N1 C1 110.0(2) . .
C3 N1 C9 109.9(2) . .
C1 N1 C9 107.4(2) . .
C3 N1 Ce1 109.34(17) . .
C1 N1 Ce1 109.06(16) . .
C9 N1 Ce1 111.11(17) . .
C7 N2 C5 108.7(2) . .
C7 N2 C11 110.2(2) . .
C5 N2 C11 108.0(2) . .
C7 N2 Ce1 106.27(16) . .
C5 N2 Ce1 104.69(17) . .
C11 N2 Ce1 118.61(18) . .
C2 O1 Ce1 123.91(18) . .
C2 O1 Ce1 98.03(17) . 2_666
Ce1 O1 Ce1 116.83(7) . 2_666
C2 O2 Ce1 89.81(18) . 2_666
C4 O3 Ce1 129.62(19) . .
C6 O5 Ce1 124.09(19) . .
C8 O7 Ce1 123.35(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O3 2.457(2) .
Ce1 O7 2.511(2) .
Ce1 O1 2.518(2) .
Ce1 O2W 2.530(2) .
Ce1 O5 2.540(2) .
Ce1 O1 2.566(2) 2_666
Ce1 O1W 2.575(2) .
Ce1 O2 2.760(2) 2_666
Ce1 N1 2.826(2) .
Ce1 N2 2.829(2) .
Ce1 C2 3.022(3) 2_666
C1 N1 1.481(4) .
C1 C2 1.507(4) .
C2 O2 1.238(4) .
C2 O1 1.276(4) .
C2 Ce1 3.022(3) 2_666
C3 N1 1.476(4) .
C3 C4 1.521(4) .
C4 O4 1.250(4) .
C4 O3 1.260(4) .
C5 N2 1.472(4) .
C5 C6 1.517(4) .
C6 O6 1.242(4) .
C6 O5 1.267(4) .
C7 N2 1.465(4) .
C7 C8 1.521(4) .
C8 O8 1.241(4) .
C8 O7 1.263(4) .
C9 N1 1.494(4) .
C9 C10 1.527(4) .
C10 C11 1.519(4) .
C11 N2 1.491(4) .
O1 Ce1 2.566(2) 2_666
O2 Ce1 2.760(2) 2_666
