#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:12:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236450.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_7236450
loop_
_publ_author_name
'Zhang, Chenghui'
'Sun, Libo'
'Yan, Yan'
'Liu, Yuchuan'
'Liang, Zhiqiang'
'Liu, Yunling'
'Li, Jiyang'
_publ_section_title
;
 Metal--organic frameworks based on bipyridinium carboxylate:
 photochromism and selective vapochromism
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2084
_journal_paper_doi               10.1039/C6TC04724F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C72 H44 Br4 Cd4 N8 O23'
_chemical_formula_weight         2158.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-17 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.3906(10)
_cell_length_b                   7.7582(5)
_cell_length_c                   17.3185(12)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.49
_cell_volume                     1951.3(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11810
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  0.5964
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2907
_reflns_number_total             3901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tc04724f2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7236450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd1 Cd 0.732402(7) -0.037753(18) 0.401455(7) 0.03408(3) Uani 1 1 d . . .
Br1 Br 0.750448(16) -0.31836(3) 0.484910(12) 0.06420(7) Uani 1 1 d . . .
O1 O 0.72554(8) 0.14960(18) 0.51012(7) 0.0532(4) Uani 1 1 d . . .
O2 O 0.84994(9) 0.1529(2) 0.47722(8) 0.0728(5) Uani 1 1 d . . .
O3 O 0.84203(8) -0.09562(17) 0.33532(7) 0.0479(4) Uani 1 1 d . . .
O4 O 0.72823(7) 0.08031(19) 0.27430(8) 0.0543(4) Uani 1 1 d . . .
N1 N 0.57253(9) -0.0307(2) 0.34806(8) 0.0433(5) Uani 1 1 d . . .
N2 N 0.09190(8) 0.06003(18) 0.21798(8) 0.0314(4) Uani 1 1 d . . .
C1 C 0.52408(12) -0.0720(3) 0.39648(11) 0.0547(7) Uani 1 1 d . . .
H1C H 0.5555 -0.1119 0.4490 0.066 Uiso 1 1 calc R . .
C2 C 0.43013(12) -0.0584(3) 0.37266(11) 0.0566(7) Uani 1 1 d . . .
H2C H 0.3991 -0.0867 0.4088 0.068 Uiso 1 1 calc R . .
C3 C 0.38158(11) -0.0020(2) 0.29394(10) 0.0396(5) Uani 1 1 d . . .
C4 C 0.43103(11) 0.0317(3) 0.24398(11) 0.0493(6) Uani 1 1 d . . .
H4C H 0.4012 0.0641 0.1900 0.059 Uiso 1 1 calc R . .
C5 C 0.52584(12) 0.0181(3) 0.27333(11) 0.0496(6) Uani 1 1 d . . .
H5C H 0.5583 0.0450 0.2382 0.059 Uiso 1 1 calc R . .
C6 C 0.27986(10) 0.0205(2) 0.26714(10) 0.0341(5) Uani 1 1 d . . .
C7 C 0.23750(10) 0.0885(2) 0.31963(10) 0.0388(5) Uani 1 1 d . . .
H7C H 0.2729 0.1214 0.3723 0.047 Uiso 1 1 calc R . .
C8 C 0.14389(10) 0.1074(2) 0.29436(10) 0.0346(5) Uani 1 1 d . . .
H8C H 0.1159 0.1530 0.3299 0.042 Uiso 1 1 calc R . .
C9 C 0.13155(11) -0.0046(2) 0.16507(10) 0.0338(5) Uani 1 1 d . . .
H9C H 0.0952 -0.0348 0.1123 0.041 Uiso 1 1 calc R . .
C10 C 0.22461(10) -0.0256(2) 0.18895(10) 0.0358(5) Uani 1 1 d . . .
H10C H 0.2513 -0.0713 0.1525 0.043 Uiso 1 1 calc R . .
C11 C -0.00751(9) 0.0861(2) 0.19283(9) 0.0306(5) Uani 1 1 d . . .
C12 C -0.05351(10) 0.0325(2) 0.24475(9) 0.0340(5) Uani 1 1 d . . .
H12C H -0.0225 -0.0253 0.2931 0.041 Uiso 1 1 calc R . .
C13 C -0.14700(10) 0.0666(2) 0.22332(10) 0.0319(5) Uani 1 1 d . . .
C14 C -0.19107(10) 0.1538(2) 0.15240(10) 0.0345(5) Uani 1 1 d . . .
H14C H -0.2534 0.1786 0.1390 0.041 Uiso 1 1 calc R . .
C15 C -0.14442(10) 0.2062(2) 0.09997(9) 0.0319(5) Uani 1 1 d . . .
C16 C -0.05069(10) 0.1726(2) 0.12057(9) 0.0323(5) Uani 1 1 d . . .
H16C H -0.0181 0.2073 0.0867 0.039 Uiso 1 1 calc R . .
C17 C 0.80653(12) 0.1928(2) 0.52290(10) 0.0422(6) Uani 1 1 d . . .
C18 C 0.80404(11) 0.0107(2) 0.28104(10) 0.0360(5) Uani 1 1 d . . .
O1W O 0.01638(11) 0.2139(3) 0.42977(11) 0.1031(8) Uani 1 1 d . A 1
O2W O 0.5000 0.5000 0.5000 0.1165(13) Uani 0.50 2 d SPU B 2
O3W O 0.5518(5) 0.3875(10) 0.4610(5) 0.1178(19) Uani 0.25 1 d PU C 3
O4W O 0.4166(5) 0.4544(10) 0.4215(5) 0.1307(19) Uani 0.25 1 d PU D 4
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
N1 Cd1 O4 85.51(5) . .
N1 Cd1 O2 136.00(5) . .
O4 Cd1 O2 93.11(5) . .
N1 Cd1 O3 129.78(4) . .
O4 Cd1 O3 55.18(4) . .
O2 Cd1 O3 81.43(5) . .
N1 Cd1 O1 88.99(5) . .
O4 Cd1 O1 119.94(5) . .
O2 Cd1 O1 54.06(5) . .
O3 Cd1 O1 135.49(4) . .
N1 Cd1 Br1 98.41(4) . .
O4 Cd1 Br1 144.46(4) . .
O2 Cd1 Br1 107.22(4) . .
O3 Cd1 Br1 98.57(3) . .
O1 Cd1 Br1 95.51(3) . .
N1 Cd1 C18 109.87(5) . .
O4 Cd1 C18 27.84(4) . .
O2 Cd1 C18 84.74(5) . .
O3 Cd1 C18 27.51(4) . .
O1 Cd1 C18 131.09(5) . .
Br1 Cd1 C18 123.88(4) . .
N1 Cd1 C17 114.31(6) . .
O4 Cd1 C17 109.99(5) . .
O2 Cd1 C17 27.04(5) . .
O3 Cd1 C17 108.39(5) . .
O1 Cd1 C17 27.20(5) . .
Br1 Cd1 C17 100.53(4) . .
C18 Cd1 C17 109.55(5) . .
C17 O1 Cd1 90.05(11) . .
C17 O2 Cd1 92.03(11) . .
C18 O3 Cd1 90.45(11) . .
C18 O4 Cd1 90.51(10) . .
C5 N1 C1 116.90(14) . .
C5 N1 Cd1 124.16(13) . .
C1 N1 Cd1 118.89(10) . .
C8 N2 C9 120.66(13) . .
C8 N2 C11 118.50(14) . .
C9 N2 C11 120.81(12) . .
N1 C1 C2 123.15(16) . .
N1 C1 H1C 118.4 . .
C2 C1 H1C 118.4 . .
C1 C2 C3 119.36(19) . .
C1 C2 H2C 120.3 . .
C3 C2 H2C 120.3 . .
C4 C3 C2 117.01(15) . .
C4 C3 C6 122.27(15) . .
C2 C3 C6 120.72(17) . .
C3 C4 C5 119.94(16) . .
C3 C4 H4C 120.0 . .
C5 C4 H4C 120.0 . .
N1 C5 C4 123.53(19) . .
N1 C5 H5C 118.2 . .
C4 C5 H5C 118.2 . .
C7 C6 C10 117.97(14) . .
C7 C6 C3 120.95(14) . .
C10 C6 C3 121.07(16) . .
C8 C7 C6 120.34(14) . .
C8 C7 H7C 119.8 . .
C6 C7 H7C 119.8 . .
N2 C8 C7 120.25(16) . .
N2 C8 H8C 119.9 . .
C7 C8 H8C 119.9 . .
N2 C9 C10 120.18(14) . .
N2 C9 H9C 119.9 . .
C10 C9 H9C 119.9 . .
C9 C10 C6 120.58(17) . .
C9 C10 H10C 119.7 . .
C6 C10 H10C 119.7 . .
C16 C11 C12 122.69(14) . .
C16 C11 N2 118.71(15) . .
C12 C11 N2 118.48(13) . .
C11 C12 C13 118.59(14) . .
C11 C12 H12C 120.7 . .
C13 C12 H12C 120.7 . .
C14 C13 C12 119.74(16) . .
C14 C13 C18 122.10(14) . 1_455
C12 C13 C18 118.13(14) . 1_455
C13 C14 C15 121.35(14) . .
C13 C14 H14C 119.3 . .
C15 C14 H14C 119.3 . .
C14 C15 C16 119.54(14) . .
C14 C15 C17 120.75(14) . 4_465
C16 C15 C17 119.64(16) . 4_465
C11 C16 C15 118.07(16) . .
C11 C16 H16C 121.0 . .
C15 C16 H16C 121.0 . .
O2 C17 O1 123.05(16) . .
O2 C17 C15 118.51(15) . 4_666
O1 C17 C15 118.40(17) . 4_666
O2 C17 Cd1 60.93(9) . .
O1 C17 Cd1 62.75(9) . .
C15 C17 Cd1 169.75(12) 4_666 .
O3 C18 O4 123.12(18) . .
O3 C18 C13 118.79(15) . 1_655
O4 C18 C13 118.01(15) . 1_655
O3 C18 Cd1 62.04(10) . .
O4 C18 Cd1 61.66(10) . .
C13 C18 Cd1 169.12(11) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3250(13) .
Cd1 O4 2.3663(14) .
Cd1 O2 2.3686(14) .
Cd1 O3 2.3748(13) .
Cd1 O1 2.4077(14) .
Cd1 Br1 2.5768(3) .
Cd1 C18 2.6885(19) .
Cd1 C17 2.7083(17) .
O1 C17 1.238(2) .
O2 C17 1.232(2) .
O3 C18 1.242(2) .
O4 C18 1.255(2) .
N1 C5 1.311(2) .
N1 C1 1.332(3) .
N2 C8 1.3508(19) .
N2 C9 1.354(2) .
N2 C11 1.4595(18) .
C1 C2 1.370(2) .
C1 H1C 0.9300 .
C2 C3 1.391(2) .
C2 H2C 0.9300 .
C3 C4 1.353(3) .
C3 C6 1.488(2) .
C4 C5 1.381(2) .
C4 H4C 0.9300 .
C5 H5C 0.9300 .
C6 C7 1.386(3) .
C6 C10 1.386(2) .
C7 C8 1.368(2) .
C7 H7C 0.9300 .
C8 H8C 0.9300 .
C9 C10 1.363(2) .
C9 H9C 0.9300 .
C10 H10C 0.9300 .
C11 C16 1.381(2) .
C11 C12 1.380(2) .
C12 C13 1.387(2) .
C12 H12C 0.9300 .
C13 C14 1.369(2) .
C13 C18 1.501(3) 1_455
C14 C15 1.392(3) .
C14 H14C 0.9300 .
C15 C16 1.391(2) .
C15 C17 1.516(2) 4_465
C16 H16C 0.9300 .
C17 C15 1.516(2) 4_666
C18 C13 1.501(3) 1_655
