#------------------------------------------------------------------------------
#$Date: 2021-05-11 10:50:09 +0300 (Tue, 11 May 2021) $
#$Revision: 265091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562476.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_1562476
loop_
_publ_author_name
'Cao, Xinyu'
'Yu, Liqiong'
'Huang, Rudan'
_publ_section_title
;
 Two Ce-containing 3D metal--organic frameworks: In situ formation of
 ligand (DDPD)
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2013.10.045
_journal_volume                  210
_journal_year                    2014
_chemical_formula_sum            'C16 H17 Ce O14'
_chemical_formula_weight         573.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.195(4)
_cell_angle_beta                 103.277(4)
_cell_angle_gamma                109.443(3)
_cell_formula_units_Z            2
_cell_length_a                   9.152(2)
_cell_length_b                   9.960(2)
_cell_length_c                   12.663(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1006.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+1.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3200
_reflns_number_total             3485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-210-74.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562476
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 0.30238(3) 0.56573(2) 0.52628(2) 0.01605(9) Uani 1 1 d . . .
O1 O 0.0812(4) 0.4060(3) 0.3159(3) 0.0263(7) Uani 1 1 d . . .
O2 O 0.3301(4) 0.5709(3) 0.3382(3) 0.0258(7) Uani 1 1 d . . .
O3 O 0.4356(7) 0.6593(6) 0.0190(4) 0.0875(18) Uani 1 1 d . . .
H3B H 0.4939 0.7038 -0.0156 0.131 Uiso 1 1 calc R . .
O4 O 0.2625(6) 0.5051(5) -0.1613(3) 0.0609(12) Uani 1 1 d . . .
O6 O 0.6280(3) 0.6592(3) 0.5604(3) 0.0206(6) Uani 1 1 d . . .
O7 O 0.5339(4) 0.8391(3) 0.5973(3) 0.0295(8) Uani 1 1 d . . .
O8 O 1.2578(4) 1.0262(4) 0.7340(3) 0.0328(8) Uani 1 1 d . . .
H8 H 1.3373 1.0920 0.7267 0.039 Uiso 1 1 calc R . .
O9 O 1.1065(4) 1.3790(3) 0.5604(3) 0.0302(7) Uani 1 1 d . . .
O10 O 0.8343(4) 1.2808(4) 0.5165(3) 0.0324(8) Uani 1 1 d . . .
O13 O 0.4667(2) 0.8645(2) 0.31430(15) 0.0567(12) Uani 1 1 d D . .
H13A H 0.4630 0.9473 0.3473 0.068 Uiso 1 1 d RD . .
H13B H 0.3701 0.7966 0.3054 0.068 Uiso 1 1 d RD . .
O14 O 0.4566(2) 0.1193(2) 0.06939(15) 0.118(2) Uani 1 1 d RD . .
H14B H 0.4151 0.1786 0.1008 0.142 Uiso 1 1 d RD . .
H14A H 0.3954 0.0349 0.0718 0.142 Uiso 1 1 d RD . .
O11 O 0.4597(2) 0.5627(2) 0.70907(15) 0.0361(8) Uani 1 1 d RD . .
H11A H 0.5201 0.5184 0.7022 0.043 Uiso 1 1 d RD . .
H11B H 0.4104 0.5369 0.7505 0.043 Uiso 1 1 d RD . .
O12 O 0.2601(2) 0.7316(2) 0.70839(15) 0.0300(7) Uani 1 1 d RD . .
H12A H 0.2559 0.8136 0.6963 0.036 Uiso 1 1 d RD . .
H12B H 0.1701 0.6908 0.7172 0.036 Uiso 1 1 d RD . .
O5 O -0.2159(2) 0.1142(2) -0.11621(15) 0.129(3) Uani 1 1 d R . .
H5B H -0.2233 0.1052 -0.1849 0.154 Uiso 1 1 calc R . .
C1 C 0.1821(5) 0.4656(5) 0.2735(4) 0.0231(10) Uani 1 1 d . . .
C2 C 0.1311(6) 0.4122(5) 0.1472(4) 0.0301(11) Uani 1 1 d . . .
C3 C 0.2370(6) 0.4937(6) 0.1045(4) 0.0357(12) Uani 1 1 d . . .
H3 H 0.3362 0.5764 0.1514 0.043 Uiso 1 1 calc R . .
C4 C 0.1903(7) 0.4476(6) -0.0129(4) 0.0428(14) Uani 1 1 d . . .
C5 C 0.0394(7) 0.3208(7) -0.0863(5) 0.0537(16) Uani 1 1 d . . .
H5 H 0.0150 0.2955 -0.1668 0.064 Uiso 1 1 calc R . .
C6 C -0.0661(8) 0.2389(8) -0.0434(5) 0.067(2) Uani 1 1 d . . .
C7 C -0.0181(7) 0.2850(7) 0.0737(5) 0.0484(15) Uani 1 1 d . . .
H7 H -0.0872 0.2300 0.1090 0.058 Uiso 1 1 calc R . .
C8 C 0.2988(7) 0.5384(7) -0.0597(5) 0.0476(15) Uani 1 1 d . . .
C9 C 0.6518(5) 0.8023(5) 0.5910(4) 0.0196(9) Uani 1 1 d . . .
C10 C 0.8177(5) 0.9276(4) 0.6166(4) 0.0196(9) Uani 1 1 d . . .
C11 C 0.9649(5) 0.9230(5) 0.6673(4) 0.0201(9) Uani 1 1 d . . .
H11 H 0.9642 0.8396 0.6927 0.024 Uiso 1 1 calc R . .
C12 C 1.1176(5) 1.0375(5) 0.6834(4) 0.0212(9) Uani 1 1 d . . .
C13 C 1.1224(5) 1.1553(5) 0.6481(4) 0.0204(9) Uani 1 1 d . . .
H13 H 1.2237 1.2327 0.6574 0.025 Uiso 1 1 calc R . .
C14 C 0.9751(5) 1.1608(5) 0.5977(4) 0.0180(9) Uani 1 1 d . . .
C15 C 0.8227(5) 1.0477(4) 0.5832(4) 0.0186(9) Uani 1 1 d . . .
H15 H 0.7237 1.0567 0.5498 0.022 Uiso 1 1 calc R . .
C16 C 0.9720(5) 1.2825(5) 0.5553(4) 0.0199(9) Uani 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'
Ce Ce -0.2486 2.6331 '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'
H H 0.0000 0.0000 '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
O9 Ce1 O10 102.24(11) 1_445 2_676
O9 Ce1 O11 79.05(9) 1_445 .
O10 Ce1 O11 130.91(10) 2_676 .
O9 Ce1 O2 125.94(11) 1_445 .
O10 Ce1 O2 79.36(11) 2_676 .
O11 Ce1 O2 139.36(8) . .
O9 Ce1 O6 81.76(10) 1_445 2_666
O10 Ce1 O6 144.78(11) 2_676 2_666
O11 Ce1 O6 84.30(8) . 2_666
O2 Ce1 O6 70.66(9) . 2_666
O9 Ce1 O7 149.90(12) 1_445 .
O10 Ce1 O7 74.80(10) 2_676 .
O11 Ce1 O7 80.90(8) . .
O2 Ce1 O7 83.50(11) . .
O6 Ce1 O7 118.29(9) 2_666 .
O9 Ce1 O1 76.71(11) 1_445 .
O10 Ce1 O1 75.66(11) 2_676 .
O11 Ce1 O1 147.59(8) . .
O2 Ce1 O1 50.92(10) . .
O6 Ce1 O1 71.25(9) 2_666 .
O7 Ce1 O1 129.20(10) . .
O9 Ce1 O6 136.29(10) 1_445 .
O10 Ce1 O6 120.31(10) 2_676 .
O11 Ce1 O6 66.20(7) . .
O2 Ce1 O6 75.11(9) . .
O6 Ce1 O6 69.61(10) 2_666 .
O7 Ce1 O6 49.58(9) . .
O1 Ce1 O6 120.96(9) . .
O9 Ce1 O12 79.88(9) 1_445 .
O10 Ce1 O12 64.97(9) 2_676 .
O11 Ce1 O12 67.1 . .
O2 Ce1 O12 140.53(8) . .
O6 Ce1 O12 148.40(7) 2_666 .
O7 Ce1 O12 71.71(8) . .
O1 Ce1 O12 128.04(8) . .
O6 Ce1 O12 108.02(7) . .
C1 O1 Ce1 89.6(3) . .
C1 O2 Ce1 98.0(2) . .
C8 O3 H3B 109.5 . .
C9 O6 Ce1 153.7(2) . 2_666
C9 O6 Ce1 92.7(2) . .
Ce1 O6 Ce1 110.39(10) 2_666 .
C9 O7 Ce1 97.4(3) . .
C12 O8 H8 109.5 . .
C16 O9 Ce1 163.1(3) . 1_665
C16 O10 Ce1 142.8(3) . 2_676
H13A O13 H13B 103.4 . .
H14B O14 H14A 101.3 . .
Ce1 O11 H11A 112.7 . .
Ce1 O11 H11B 117.2 . .
H11A O11 H11B 110.6 . .
Ce1 O12 H12A 109.6 . .
Ce1 O12 H12B 113.6 . .
H12A O12 H12B 102.7 . .
C6 O5 H5B 109.5 . .
O1 C1 O2 121.5(4) . .
O1 C1 C2 115.9(4) . .
O2 C1 C2 122.6(4) . .
C3 C2 C7 121.7(5) . .
C3 C2 C1 113.5(4) . .
C7 C2 C1 124.8(4) . .
C2 C3 C4 114.4(5) . .
C2 C3 H3 122.8 . .
C4 C3 H3 122.8 . .
C3 C4 C8 114.9(5) . .
C3 C4 C5 123.7(5) . .
C8 C4 C5 121.4(5) . .
C6 C5 C4 121.8(5) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 114.1(6) . .
C5 C6 O5 121.7(5) . .
C7 C6 O5 124.2(5) . .
C6 C7 C2 124.3(5) . .
C6 C7 H7 117.9 . .
C2 C7 H7 117.9 . .
O4 C8 O3 126.4(5) . .
O4 C8 C4 117.7(5) . .
O3 C8 C4 116.0(5) . .
O7 C9 O6 120.2(4) . .
O7 C9 C10 117.5(4) . .
O6 C9 C10 122.3(4) . .
C15 C10 C11 117.3(4) . .
C15 C10 C9 118.6(4) . .
C11 C10 C9 124.1(4) . .
C10 C11 C12 122.6(4) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 O8 120.3(4) . .
C13 C12 C11 120.1(4) . .
O8 C12 C11 119.7(4) . .
C12 C13 C14 117.5(4) . .
C12 C13 H13 121.3 . .
C14 C13 H13 121.3 . .
C13 C14 C15 122.5(4) . .
C13 C14 C16 120.2(4) . .
C15 C14 C16 117.3(4) . .
C10 C15 C14 120.0(4) . .
C10 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
O10 C16 O9 126.7(4) . .
O10 C16 C14 115.2(4) . .
O9 C16 C14 118.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9 2.310(3) 1_445
Ce1 O10 2.346(3) 2_676
Ce1 O11 2.4409(19) .
Ce1 O2 2.461(3) .
Ce1 O6 2.620(3) 2_666
Ce1 O7 2.639(3) .
Ce1 O1 2.705(3) .
Ce1 O6 2.707(3) .
Ce1 O12 2.7247(19) .
O1 C1 1.220(5) .
O2 C1 1.337(5) .
O3 C8 1.388(7) .
O3 H3B 0.8400 .
O4 C8 1.194(7) .
O6 C9 1.323(5) .
O6 Ce1 2.620(3) 2_666
O7 C9 1.263(5) .
O8 C12 1.348(5) .
O8 H8 0.8400 .
O9 C16 1.262(5) .
O9 Ce1 2.310(3) 1_665
O10 C16 1.236(5) .
O10 Ce1 2.346(3) 2_676
O13 H13A 0.8582 .
O13 H13B 0.8809 .
O14 H14B 0.8782 .
O14 H14A 0.8521 .
O11 H11A 0.8231 .
O11 H11B 0.7964 .
O12 H12A 0.8735 .
O12 H12B 0.8333 .
O5 C6 1.440(6) .
O5 H5B 0.8400 .
C1 C2 1.480(6) .
C2 C3 1.339(7) .
C2 C7 1.450(7) .
C3 C4 1.376(7) .
C3 H3 0.9500 .
C4 C8 1.433(7) .
C4 C5 1.456(8) .
C5 C6 1.340(8) .
C5 H5 0.9500 .
C6 C7 1.372(8) .
C7 H7 0.9500 .
C9 C10 1.519(6) .
C10 C15 1.341(6) .
C10 C11 1.373(6) .
C11 C12 1.416(6) .
C11 H11 0.9500 .
C12 C13 1.332(6) .
C13 C14 1.377(6) .
C13 H13 0.9500 .
C14 C15 1.414(6) .
C14 C16 1.431(6) .
C15 H15 0.9500 .
