#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208034.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_7208034
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         'C26 H26 Cd N8 O7'
_chemical_formula_sum            'C26 H26 Cd N8 O7'
_chemical_formula_weight         674.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.571(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.687(5)
_cell_length_b                   10.020(2)
_cell_length_c                   17.913(5)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0038
_cell_volume                     2701.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20306
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0388
_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)+(0.0605P)²+0.3515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4933
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30558e.txt
_cod_data_source_block           CdN3
_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      P21/c
_cod_database_code               7208034
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
Cd1 Cd -0.736201(14) 0.77565(2) 0.979454(12) 0.04332(10) Uani 1 1 d .
O1 O -0.72848(15) 0.8166(2) 0.85212(12) 0.0516(5) Uani 1 1 d .
O1W O -1.0634(2) 0.7125(3) 1.06934(17) 0.0787(8) Uani 1 1 d .
H1B H -1.0414 0.6802 1.0383 0.094 Uiso 1 1 d R
H1A H -1.1197 0.7084 1.0492 0.094 Uiso 1 1 d R
N1 N -0.39349(13) 0.9653(2) 0.72374(12) 0.0331(4) Uani 1 1 d .
C1 C -0.66918(17) 0.9024(2) 0.88599(15) 0.0351(5) Uani 1 1 d .
O2 O -0.64870(13) 0.94329(19) 0.95851(11) 0.0421(4) Uani 1 1 d .
O2W O -0.7583(2) 0.3680(3) 1.02936(17) 0.0962(10) Uani 1 1 d .
H2A H -0.7555 0.3955 0.9857 0.115 Uiso 1 1 d R
H2B H -0.7245 0.3001 1.0415 0.115 Uiso 1 1 d R
N2 N -0.07542(14) 0.4986(2) 0.73699(13) 0.0339(4) Uani 1 1 d .
C2 C -0.61902(15) 0.9560(2) 0.84008(14) 0.0296(5) Uani 1 1 d .
O3 O 0.26590(14) 0.6792(2) 0.61381(12) 0.0487(5) Uani 1 1 d .
O3W O -0.62918(17) 0.1907(2) 1.03801(15) 0.0665(6) Uani 1 1 d .
H3A H -0.5915 0.2347 1.0278 0.080 Uiso 1 1 d R
H3B H -0.6282 0.1127 1.0197 0.080 Uiso 1 1 d R
N3 N -0.6209(2) 0.6292(3) 1.02461(18) 0.0655(8) Uani 1 1 d .
C3 C -0.63916(17) 0.9126(3) 0.76008(15) 0.0358(5) Uani 1 1 d .
H3 H -0.6881 0.8544 0.7324 0.043 Uiso 1 1 calc R
O4 O 0.17798(14) 0.5665(2) 0.50315(12) 0.0507(5) Uani 1 1 d .
N4 N -0.5619(2) 0.6508(2) 1.00663(15) 0.0516(6) Uani 1 1 d .
C4 C -0.54867(17) 1.0430(2) 0.87934(15) 0.0349(5) Uani 1 1 d .
H4 H -0.5357 1.0747 0.9333 0.042 Uiso 1 1 calc R
N5 N -0.5048(2) 0.6674(3) 0.9878(2) 0.0727(9) Uani 1 1 d .
C5 C -0.58802(18) 0.9540(3) 0.72083(15) 0.0388(6) Uani 1 1 d .
H5 H -0.6026 0.9254 0.6659 0.047 Uiso 1 1 calc R
N6 N -0.8499(2) 0.6295(3) 0.9365(2) 0.0733(9) Uani 1 1 d .
C6 C -0.49680(17) 1.0841(3) 0.83982(15) 0.0369(5) Uani 1 1 d .
H6 H -0.4488 1.1441 0.8668 0.044 Uiso 1 1 calc R
N7 N -0.88983(19) 0.6249(2) 0.97772(17) 0.0540(6) Uani 1 1 d .
C7 C -0.51539(16) 1.0373(2) 0.76139(15) 0.0330(5) Uani 1 1 d .
N8 N -0.9286(2) 0.6193(4) 1.0162(2) 0.0779(9) Uani 1 1 d .
C8 C -0.45593(19) 1.0758(3) 0.72120(18) 0.0419(6) Uani 1 1 d .
H8A H -0.4207 1.1552 0.7497 0.050 Uiso 1 1 calc R
H8B H -0.4932 1.1005 0.6628 0.050 Uiso 1 1 calc R
C9 C -0.36332(18) 0.8766(3) 0.78514(16) 0.0404(6) Uani 1 1 d .
H9 H -0.3842 0.8791 0.8268 0.048 Uiso 1 1 calc R
C10 C -0.3651(2) 0.9629(3) 0.66469(18) 0.0551(8) Uani 1 1 d .
H10 H -0.3877 1.0258 0.6208 0.066 Uiso 1 1 calc R
C11 C -0.30189(19) 0.7809(2) 0.78884(17) 0.0378(6) Uani 1 1 d .
H11 H -0.2812 0.7179 0.8327 0.045 Uiso 1 1 calc R
C12 C -0.3037(2) 0.8705(3) 0.66650(18) 0.0563(8) Uani 1 1 d .
H12 H -0.2836 0.8711 0.6243 0.068 Uiso 1 1 calc R
C13 C -0.27061(16) 0.7768(2) 0.72902(15) 0.0301(5) Uani 1 1 d .
C14 C -0.20312(15) 0.6777(2) 0.73215(14) 0.0300(5) Uani 1 1 d .
C15 C -0.15614(19) 0.5996(3) 0.80226(16) 0.0419(6) Uani 1 1 d .
H15 H -0.1681 0.6077 0.8494 0.050 Uiso 1 1 calc R
C16 C -0.18333(17) 0.6600(3) 0.66484(15) 0.0384(6) Uani 1 1 d .
H16 H -0.2141 0.7108 0.6159 0.046 Uiso 1 1 calc R
C17 C -0.09305(19) 0.5116(3) 0.80319(17) 0.0426(6) Uani 1 1 d .
H17 H -0.0613 0.4591 0.8511 0.051 Uiso 1 1 calc R
C18 C -0.11974(18) 0.5700(3) 0.66842(16) 0.0390(6) Uani 1 1 d .
H18 H -0.1072 0.5584 0.6219 0.047 Uiso 1 1 calc R
C19 C -0.0078(2) 0.3976(3) 0.73922(19) 0.0456(7) Uani 1 1 d .
H19A H -0.0386 0.3157 0.7099 0.055 Uiso 1 1 calc R
H19B H 0.0308 0.3735 0.7974 0.055 Uiso 1 1 calc R
C20 C 0.04902(17) 0.4509(2) 0.69919(16) 0.0349(5) Uani 1 1 d .
C21 C 0.03936(17) 0.3970(3) 0.62423(16) 0.0377(5) Uani 1 1 d .
H21 H -0.0020 0.3271 0.5993 0.045 Uiso 1 1 calc R
C22 C 0.11029(19) 0.5516(3) 0.73546(16) 0.0427(6) Uani 1 1 d .
H22 H 0.1179 0.5876 0.7872 0.051 Uiso 1 1 calc R
C23 C 0.08993(16) 0.4451(3) 0.58586(15) 0.0352(5) Uani 1 1 d .
H23 H 0.0830 0.4084 0.5345 0.042 Uiso 1 1 calc R
C24 C 0.16063(18) 0.6003(3) 0.69719(16) 0.0403(6) Uani 1 1 d .
H24 H 0.2020 0.6703 0.7223 0.048 Uiso 1 1 calc R
C25 C 0.15077(16) 0.5472(2) 0.62234(14) 0.0321(5) Uani 1 1 d .
C26 C 0.20271(17) 0.6016(3) 0.57778(16) 0.0372(5) 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'
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
N6 Cd1 N3 99.26(15) . .
N6 Cd1 O4 90.60(11) . 4_476
N3 Cd1 O4 151.63(9) . 4_476
N6 Cd1 O2 153.65(10) . .
N3 Cd1 O2 91.67(10) . .
O4 Cd1 O2 90.97(8) 4_476 .
N6 Cd1 O1 99.85(9) . .
N3 Cd1 O1 93.71(9) . .
O4 Cd1 O1 110.84(8) 4_476 .
O2 Cd1 O1 55.29(6) . .
N6 Cd1 O3 96.27(9) . 4_476
N3 Cd1 O3 96.87(8) . 4_476
O4 Cd1 O3 55.41(7) 4_476 4_476
O2 Cd1 O3 106.19(7) . 4_476
O1 Cd1 O3 159.02(9) . 4_476
N6 Cd1 C26 91.12(10) . 4_476
N3 Cd1 C26 124.42(9) . 4_476
O4 Cd1 C26 28.12(7) 4_476 4_476
O2 Cd1 C26 102.38(7) . 4_476
O1 Cd1 C26 138.12(8) . 4_476
O3 Cd1 C26 27.55(7) 4_476 4_476
N6 Cd1 C1 127.41(9) . .
N3 Cd1 C1 90.61(9) . .
O4 Cd1 C1 104.43(7) 4_476 .
O2 Cd1 C1 27.84(7) . .
O1 Cd1 C1 27.65(7) . .
O3 Cd1 C1 133.85(8) 4_476 .
C26 Cd1 C1 124.60(8) 4_476 .
C1 O1 Cd1 90.70(15) . .
H1B O1W H1A 114.4 . .
C9 N1 C10 120.4(2) . .
C9 N1 C8 121.7(2) . .
C10 N1 C8 117.9(2) . .
O1 C1 O2 121.9(2) . .
O1 C1 C2 119.4(2) . .
O2 C1 C2 118.7(2) . .
O1 C1 Cd1 61.65(13) . .
O2 C1 Cd1 60.94(13) . .
C2 C1 Cd1 170.15(17) . .
C1 O2 Cd1 91.23(15) . .
H2A O2W H2B 101.6 . .
C18 N2 C17 120.9(2) . .
C18 N2 C19 119.8(2) . .
C17 N2 C19 119.3(2) . .
C4 C2 C3 119.6(2) . .
C4 C2 C1 119.8(2) . .
C3 C2 C1 120.5(2) . .
C26 O3 Cd1 87.47(15) . 4_675
H3A O3W H3B 104.8 . .
N4 N3 Cd1 117.5(2) . .
C5 C3 C2 120.1(2) . .
C5 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C26 O4 Cd1 93.35(16) . 4_675
N5 N4 N3 177.6(3) . .
C2 C4 C6 120.2(2) . .
C2 C4 H4 119.9 . .
C6 C4 H4 119.9 . .
C3 C5 C7 120.3(2) . .
C3 C5 H5 119.9 . .
C7 C5 H5 119.9 . .
N7 N6 Cd1 115.3(2) . .
C7 C6 C4 119.9(2) . .
C7 C6 H6 120.0 . .
C4 C6 H6 120.0 . .
N8 N7 N6 179.1(4) . .
C6 C7 C5 119.8(2) . .
C6 C7 C8 119.6(2) . .
C5 C7 C8 120.6(2) . .
C7 C8 N1 112.8(2) . .
C7 C8 H8A 109.0 . .
N1 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
N1 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N1 C9 C11 120.7(2) . .
N1 C9 H9 119.7 . .
C11 C9 H9 119.7 . .
N1 C10 C12 120.8(3) . .
N1 C10 H10 119.6 . .
C12 C10 H10 119.6 . .
C13 C11 C9 120.3(2) . .
C13 C11 H11 119.9 . .
C9 C11 H11 119.9 . .
C10 C12 C13 120.7(2) . .
C10 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C11 C13 C12 117.1(2) . .
C11 C13 C14 121.7(2) . .
C12 C13 C14 121.1(2) . .
C16 C14 C15 117.2(2) . .
C16 C14 C13 120.8(2) . .
C15 C14 C13 122.0(2) . .
C17 C15 C14 120.1(2) . .
C17 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C18 C16 C14 120.7(2) . .
C18 C16 H16 119.7 . .
C14 C16 H16 119.7 . .
N2 C17 C15 120.8(2) . .
N2 C17 H17 119.6 . .
C15 C17 H17 119.6 . .
N2 C18 C16 120.3(2) . .
N2 C18 H18 119.8 . .
C16 C18 H18 119.8 . .
N2 C19 C20 111.5(2) . .
N2 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N2 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
C22 C20 C21 119.4(2) . .
C22 C20 C19 121.5(2) . .
C21 C20 C19 119.1(2) . .
C23 C21 C20 120.2(2) . .
C23 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C24 C22 C20 120.6(2) . .
C24 C22 H22 119.7 . .
C20 C22 H22 119.7 . .
C21 C23 C25 120.1(2) . .
C21 C23 H23 120.0 . .
C25 C23 H23 120.0 . .
C22 C24 C25 120.0(2) . .
C22 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C23 119.7(2) . .
C24 C25 C26 121.1(2) . .
C23 C25 C26 119.1(2) . .
O3 C26 O4 122.6(2) . .
O3 C26 C25 120.2(2) . .
O4 C26 C25 117.2(2) . .
O3 C26 Cd1 64.98(14) . 4_675
O4 C26 Cd1 58.53(13) . 4_675
C25 C26 Cd1 168.24(18) . 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N6 2.253(3) .
Cd1 N3 2.273(3) .
Cd1 O4 2.293(2) 4_476
Cd1 O2 2.3595(19) .
Cd1 O1 2.375(2) .
Cd1 O3 2.434(2) 4_476
Cd1 C26 2.684(2) 4_476
Cd1 C1 2.699(2) .
O1 C1 1.252(3) .
O1W H1B 0.8500 .
O1W H1A 0.8501 .
N1 C9 1.332(3) .
N1 C10 1.333(3) .
N1 C8 1.507(3) .
C1 O2 1.261(3) .
C1 C2 1.503(3) .
O2W H2A 0.8500 .
O2W H2B 0.8500 .
N2 C18 1.335(3) .
N2 C17 1.346(3) .
N2 C19 1.504(3) .
C2 C4 1.385(3) .
C2 C3 1.393(3) .
O3 C26 1.243(3) .
O3 Cd1 2.434(2) 4_675
O3W H3A 0.8499 .
O3W H3B 0.8501 .
N3 N4 1.180(4) .
C3 C5 1.383(4) .
C3 H3 0.9500 .
O4 C26 1.267(3) .
O4 Cd1 2.293(2) 4_675
N4 N5 1.151(4) .
C4 C6 1.396(3) .
C4 H4 0.9500 .
C5 C7 1.390(4) .
C5 H5 0.9500 .
N6 N7 1.190(4) .
C6 C7 1.383(3) .
C6 H6 0.9500 .
N7 N8 1.132(4) .
C7 C8 1.506(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C11 1.384(3) .
C9 H9 0.9500 .
C10 C12 1.371(4) .
C10 H10 0.9500 .
C11 C13 1.380(3) .
C11 H11 0.9500 .
C12 C13 1.381(4) .
C12 H12 0.9500 .
C13 C14 1.484(3) .
C14 C16 1.392(3) .
C14 C15 1.398(3) .
C15 C17 1.368(4) .
C15 H15 0.9500 .
C16 C18 1.373(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.511(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C22 1.383(4) .
C20 C21 1.390(4) .
C21 C23 1.385(3) .
C21 H21 0.9500 .
C22 C24 1.382(4) .
C22 H22 0.9500 .
C23 C25 1.389(3) .
C23 H23 0.9500 .
C24 C25 1.385(3) .
C24 H24 0.9500 .
C25 C26 1.511(3) .
C26 Cd1 2.684(2) 4_675
