#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208031.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_7208031
loop_
_publ_author_name
'Sun, Jian-Ke'
'Wang, Peng'
'Yao, Qing-Xia'
'Chen, Yong-Juan'
'Li, Zhao-Hui'
'Zhang, Yong-Fan'
'Wu, Li-Ming'
'Zhang, Jie'
_publ_section_title
;
 Solvent- and anion-controlled photochromism of viologen-based
 metal--organic hybrid materials
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              12212
_journal_paper_doi               10.1039/c2jm30558e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C52 H54 Cd Cl2 N4 O23'
_chemical_formula_sum            'C52 H54 Cd Cl2 N4 O23'
_chemical_formula_weight         1286.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.348(18)
_cell_length_b                   31.17(3)
_cell_length_c                   9.522(8)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.2736
_cell_volume                     5743(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20766
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                2252
_reflns_number_total             3261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30558e.txt
_cod_data_source_block           Cd(ClO4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Ccca
_cod_database_code               7208031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -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 0.5000 0.7500 0.2500 0.0523(3) Uani 1 4 d S . .
Cl1 Cl 0.2500 0.5000 0.7573(10) 0.257(4) Uani 1 2 d SD . .
O1 O 0.4124(2) 0.75008(12) 0.4549(7) 0.1067(17) Uani 1 1 d . . .
O1W O 0.4724(8) 0.7500 0.7500 0.212(9) Uani 1 2 d SU . .
O2 O 0.43886(18) 0.69174(13) 0.3421(4) 0.0816(11) Uani 1 1 d U . .
O2W O 0.0650(9) 0.5352(4) 0.932(2) 0.314(9) Uani 0.75 1 d PU . .
O3 O 0.2564(11) 0.5444(4) 0.814(3) 0.217(7) Uani 0.50 1 d PDU A 1
O3B O 0.2551(18) 0.5215(8) 0.6150(18) 0.234(9) Uani 0.25 1 d PDU . 2
O3W O 0.0000 0.5999(5) 0.7500 0.178(7) Uani 0.713(14) 2 d SPU . .
O4 O 0.3158(10) 0.4958(8) 0.668(3) 0.252(8) Uani 0.50 1 d PDU A 1
O4B O 0.3223(9) 0.4916(12) 0.813(4) 0.232(9) Uani 0.25 1 d PDU . 2
O4W O 0.0000 0.5425(5) 0.7500 0.142(11) Uani 0.287(14) 2 d SPU . .
O5B O 0.2118(18) 0.5289(8) 0.858(3) 0.233(9) Uani 0.25 1 d PDU . 2
O6B O 0.2119(18) 0.4579(7) 0.743(3) 0.230(9) Uani 0.25 1 d PDU . 2
N1 N 0.11890(19) 0.61890(12) 0.5263(4) 0.0594(9) Uani 1 1 d . . .
C1 C 0.4041(2) 0.71120(17) 0.4309(6) 0.0642(12) Uani 1 1 d . . .
C2 C 0.3487(2) 0.68695(15) 0.5092(5) 0.0572(10) Uani 1 1 d . . .
C3 C 0.2968(3) 0.70863(16) 0.5797(6) 0.0728(14) Uani 1 1 d . . .
H3 H 0.3008 0.7380 0.5940 0.087 Uiso 1 1 calc R . .
C4 C 0.3455(2) 0.64249(15) 0.5016(5) 0.0591(11) Uani 1 1 d . . .
H4 H 0.3821 0.6273 0.4626 0.071 Uiso 1 1 calc R . .
C5 C 0.2394(3) 0.68731(17) 0.6292(6) 0.0761(15) Uani 1 1 d . . .
H5 H 0.2044 0.7024 0.6743 0.091 Uiso 1 1 calc R . .
C6 C 0.2886(2) 0.62073(15) 0.5513(5) 0.0626(11) Uani 1 1 d . . .
H6 H 0.2869 0.5910 0.5445 0.075 Uiso 1 1 calc R . .
C7 C 0.2339(2) 0.64277(16) 0.6112(5) 0.0607(11) Uani 1 1 d . . .
C8 C 0.1677(3) 0.61925(18) 0.6495(5) 0.0718(13) Uani 1 1 d . . .
H8B H 0.1785 0.5900 0.6766 0.086 Uiso 1 1 calc R . .
H8A H 0.1458 0.6333 0.7287 0.086 Uiso 1 1 calc R . .
C9 C 0.0830(3) 0.65385(19) 0.4972(7) 0.0907(18) Uani 1 1 d . . .
H9 H 0.0893 0.6785 0.5510 0.109 Uiso 1 1 calc R . .
C10 C 0.1108(3) 0.58470(17) 0.4489(7) 0.0905(19) Uani 1 1 d . . .
H10 H 0.1375 0.5605 0.4676 0.109 Uiso 1 1 calc R . .
C11 C 0.0372(4) 0.65411(18) 0.3896(7) 0.0935(19) Uani 1 1 d . . .
H11 H 0.0127 0.6791 0.3703 0.112 Uiso 1 1 calc R . .
C12 C 0.0642(3) 0.58350(15) 0.3408(7) 0.093(2) Uani 1 1 d . . .
H12 H 0.0587 0.5584 0.2892 0.111 Uiso 1 1 calc R . .
C13 C 0.0259(2) 0.61847(13) 0.3084(5) 0.0572(10) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Cd1 O2 135.95(19) 2_665 .
O2 Cd1 O2 78.1(2) 2_665 3_565
O2 Cd1 O2 119.2(2) . 3_565
O2 Cd1 O2 119.2(2) 2_665 4_655
O2 Cd1 O2 78.1(2) . 4_655
O2 Cd1 O2 135.95(19) 3_565 4_655
O2 Cd1 O1 128.00(13) 2_665 3_565
O2 Cd1 O1 87.16(16) . 3_565
O2 Cd1 O1 52.11(13) 3_565 3_565
O2 Cd1 O1 92.76(15) 4_655 3_565
O2 Cd1 O1 52.11(13) 2_665 2_665
O2 Cd1 O1 92.76(15) . 2_665
O2 Cd1 O1 128.00(13) 3_565 2_665
O2 Cd1 O1 87.16(16) 4_655 2_665
O1 Cd1 O1 179.89(17) 3_565 2_665
O2 Cd1 O1 87.16(16) 2_665 4_655
O2 Cd1 O1 128.00(13) . 4_655
O2 Cd1 O1 92.76(15) 3_565 4_655
O2 Cd1 O1 52.11(13) 4_655 4_655
O1 Cd1 O1 82.0(3) 3_565 4_655
O1 Cd1 O1 98.0(3) 2_665 4_655
O2 Cd1 O1 92.76(15) 2_665 .
O2 Cd1 O1 52.11(13) . .
O2 Cd1 O1 87.16(16) 3_565 .
O2 Cd1 O1 128.00(13) 4_655 .
O1 Cd1 O1 98.0(3) 3_565 .
O1 Cd1 O1 82.0(3) 2_665 .
O1 Cd1 O1 179.89(17) 4_655 .
O3 Cl1 O3 137(2) 6 .
O3 Cl1 O6B 35.5(13) 6 .
O3 Cl1 O6B 151.5(14) . .
O3 Cl1 O6B 151.5(14) 6 6
O3 Cl1 O6B 35.5(13) . 6
O6B Cl1 O6B 169.9(19) . 6
O3 Cl1 O5B 106.3(18) 6 .
O3 Cl1 O5B 41.9(13) . .
O6B Cl1 O5B 109.6(6) . .
O6B Cl1 O5B 77.1(13) 6 .
O3 Cl1 O5B 41.9(13) 6 6
O3 Cl1 O5B 106.3(18) . 6
O6B Cl1 O5B 77.1(13) . 6
O6B Cl1 O5B 109.6(6) 6 6
O5B Cl1 O5B 101(3) . 6
O3 Cl1 O3B 84.8(13) 6 6
O3 Cl1 O3B 137.8(16) . 6
O6B Cl1 O3B 60.3(18) . 6
O6B Cl1 O3B 109.7(6) 6 6
O5B Cl1 O3B 143(3) . 6
O5B Cl1 O3B 109.7(6) 6 6
O3 Cl1 O3B 137.8(16) 6 .
O3 Cl1 O3B 84.8(13) . .
O6B Cl1 O3B 109.7(6) . .
O6B Cl1 O3B 60.3(18) 6 .
O5B Cl1 O3B 109.7(6) . .
O5B Cl1 O3B 143(3) 6 .
O3B Cl1 O3B 53(2) 6 .
O3 Cl1 O4B 77.8(14) 6 .
O3 Cl1 O4B 87.4(19) . .
O6B Cl1 O4B 109.2(6) . .
O6B Cl1 O4B 74.5(9) 6 .
O5B Cl1 O4B 109.2(6) . .
O5B Cl1 O4B 39.0(17) 6 .
O3B Cl1 O4B 107(3) 6 .
O3B Cl1 O4B 109.3(6) . .
O3 Cl1 O4B 87.4(19) 6 6
O3 Cl1 O4B 77.8(14) . 6
O6B Cl1 O4B 74.5(9) . 6
O6B Cl1 O4B 109.2(6) 6 6
O5B Cl1 O4B 39.0(17) . 6
O5B Cl1 O4B 109.2(6) 6 6
O3B Cl1 O4B 109.3(6) 6 6
O3B Cl1 O4B 107(3) . 6
O4B Cl1 O4B 139(3) . 6
O3 Cl1 O4 102.2(11) 6 6
O3 Cl1 O4 101.1(13) . 6
O6B Cl1 O4 67.7(14) . 6
O6B Cl1 O4 106.4(16) 6 6
O5B Cl1 O4 84(2) . 6
O5B Cl1 O4 143.9(16) 6 6
O3B Cl1 O4 59.3(14) 6 6
O3B Cl1 O4 61.4(17) . 6
O4B Cl1 O4 166(2) . 6
O4B Cl1 O4 54.4(16) 6 6
O3 Cl1 O4 101.1(13) 6 .
O3 Cl1 O4 102.2(11) . .
O6B Cl1 O4 106.4(16) . .
O6B Cl1 O4 67.7(14) 6 .
O5B Cl1 O4 143.9(16) . .
O5B Cl1 O4 84(2) 6 .
O3B Cl1 O4 61.4(17) 6 .
O3B Cl1 O4 59.3(14) . .
O4B Cl1 O4 54.4(16) . .
O4B Cl1 O4 166(2) 6 .
O4 Cl1 O4 113(2) 6 .
C1 O1 Cd1 86.8(4) . .
C1 O2 Cd1 98.7(3) . .
O3B O3B Cl1 63.4(10) 6 .
O3B O3B O6B 118.6(17) 6 6
Cl1 O3B O6B 59.7(9) . 6
O5B O4B Cl1 70.0(10) 6 .
O4B O5B Cl1 70.9(10) 6 .
Cl1 O6B O3B 60.0(10) . 6
C10 N1 C9 119.5(5) . .
C10 N1 C8 121.4(5) . .
C9 N1 C8 119.1(4) . .
O2 C1 O1 122.2(5) . .
O2 C1 C2 118.5(5) . .
O1 C1 C2 119.3(5) . .
C3 C2 C4 118.7(4) . .
C3 C2 C1 120.7(4) . .
C4 C2 C1 120.4(4) . .
C5 C3 C2 121.0(5) . .
C5 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C6 C4 C2 120.7(4) . .
C6 C4 H4 119.7 . .
C2 C4 H4 119.7 . .
C3 C5 C7 119.8(5) . .
C3 C5 H5 120.1 . .
C7 C5 H5 120.1 . .
C4 C6 C7 120.5(4) . .
C4 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C5 118.9(4) . .
C6 C7 C8 120.2(5) . .
C5 C7 C8 120.8(5) . .
N1 C8 C7 110.2(4) . .
N1 C8 H8B 109.6 . .
C7 C8 H8B 109.6 . .
N1 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
H8B C8 H8A 108.1 . .
N1 C9 C11 120.5(5) . .
N1 C9 H9 119.8 . .
C11 C9 H9 119.8 . .
N1 C10 C12 121.7(5) . .
N1 C10 H10 119.2 . .
C12 C10 H10 119.2 . .
C9 C11 C13 121.7(5) . .
C9 C11 H11 119.2 . .
C13 C11 H11 119.2 . .
C13 C12 C10 120.7(5) . .
C13 C12 H12 119.7 . .
C10 C12 H12 119.7 . .
C12 C13 C11 115.9(5) . .
C12 C13 C13 122.4(4) . 4
C11 C13 C13 121.7(4) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.338(4) 2_665
Cd1 O2 2.338(4) .
Cd1 O2 2.338(4) 3_565
Cd1 O2 2.338(4) 4_655
Cd1 O1 2.585(5) 3_565
Cd1 O1 2.585(5) 2_665
Cd1 O1 2.585(5) 4_655
Cd1 O1 2.585(5) .
Cl1 O3 1.491(10) 6
Cl1 O3 1.491(10) .
Cl1 O6B 1.510(12) .
Cl1 O6B 1.510(12) 6
Cl1 O5B 1.512(11) .
Cl1 O5B 1.512(11) 6
Cl1 O3B 1.515(11) 6
Cl1 O3B 1.515(11) .
Cl1 O4B 1.520(12) .
Cl1 O4B 1.520(11) 6
Cl1 O4 1.535(10) 6
Cl1 O4 1.535(10) .
O1 C1 1.244(6) .
O1W O1W 1.07(3) 2_665
O2 C1 1.239(6) .
O3B O3B 1.36(5) 6
O3B O6B 1.52(4) 6
O3W O4W 1.79(2) .
O4B O5B 1.01(4) 6
O5B O4B 1.01(4) 6
O6B O3B 1.52(4) 6
N1 C10 1.305(6) .
N1 C9 1.321(7) .
N1 C8 1.506(6) .
C1 C2 1.508(6) .
C2 C3 1.384(7) .
C2 C4 1.389(6) .
C3 C5 1.378(7) .
C3 H3 0.9300 .
C4 C6 1.376(6) .
C4 H4 0.9300 .
C5 C7 1.403(7) .
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 H6 0.9300 .
C7 C8 1.521(6) .
C8 H8B 0.9700 .
C8 H8A 0.9700 .
C9 C11 1.356(8) .
C9 H9 0.9300 .
C10 C12 1.370(8) .
C10 H10 0.9300 .
C11 C13 1.371(7) .
C11 H11 0.9300 .
C12 C13 1.353(7) .
C12 H12 0.9300 .
C13 C13 1.498(10) 4
