#------------------------------------------------------------------------------
#$Date: 2019-11-19 04:59:25 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701977.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_7701977
loop_
_publ_author_name
'Wang, Haiyu'
'Tu, Zu Ming'
'Zhang, Hong'
_publ_section_title
;
 A novel photochromic coordination polymer based on a robust viologen
 ligand exhibiting multiple detection properties in solid state
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03835C
_journal_year                    2019
_chemical_formula_moiety         'C18 H14 Cd Cl2 N2 O2, H2 O'
_chemical_formula_sum            'C18 H16 Cd Cl2 N2 O3'
_chemical_formula_weight         491.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-10-08 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.171(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.631(5)
_cell_length_b                   12.879(2)
_cell_length_c                   14.387(2)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.81
_cell_volume                     4308.6(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.97
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         3.555
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+5.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4535
_reflns_number_total             5288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03835c2.cif
_cod_data_source_block           v3_sq
_cod_original_cell_volume        4308.5(13)
_cod_database_code               7701977
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.27961(2) 0.65524(2) 0.43463(2) 0.03553(9) Uani 1 1 d .
Cl1 Cl 0.24122(3) 0.84495(4) 0.40343(5) 0.04308(14) Uani 1 1 d .
Cl2 Cl 0.20054(3) 0.52963(6) 0.32956(6) 0.06046(19) Uani 1 1 d .
O2 O 0.37737(7) 0.70812(15) 0.53973(16) 0.0507(4) Uani 1 1 d .
O1 O 0.35956(8) 0.54091(15) 0.51268(17) 0.0530(5) Uani 1 1 d .
N2 N 0.70091(10) 0.67618(17) 0.21021(18) 0.0453(5) Uani 1 1 d .
N1 N 0.61749(9) 0.73855(19) 0.60037(18) 0.0473(5) Uani 1 1 d .
C17 C 0.71733(12) 0.6082(2) 0.2902(2) 0.0471(6) Uani 1 1 d .
C14 C 0.66916(11) 0.70336(18) 0.3666(2) 0.0401(5) Uani 1 1 d .
C11 C 0.68538(11) 0.6799(2) 0.5518(2) 0.0447(5) Uani 1 1 d .
C4 C 0.49626(11) 0.6754(2) 0.6169(2) 0.0408(5) Uani 1 1 d .
C6 C 0.55453(11) 0.6553(2) 0.6585(2) 0.0450(6) Uani 1 1 d .
C15 C 0.70260(13) 0.6185(2) 0.3698(2) 0.0486(6) Uani 1 1 d .
C2 C 0.45738(10) 0.59434(19) 0.59398(18) 0.0382(5) Uani 1 1 d .
C13 C 0.65177(11) 0.71762(19) 0.4494(2) 0.0404(5) Uani 1 1 d .
C1 C 0.39422(10) 0.6154(2) 0.54645(19) 0.0412(5) Uani 1 1 d .
C9 C 0.66765(11) 0.6916(2) 0.6258(2) 0.0477(6) Uani 1 1 d .
C16 C 0.65227(13) 0.7731(2) 0.2834(2) 0.0504(6) Uani 1 1 d .
C8 C 0.59630(13) 0.7432(3) 0.6795(3) 0.0546(7) Uani 1 1 d .
C7 C 0.57379(12) 0.5534(3) 0.6781(3) 0.0598(8) Uani 1 1 d .
C18 C 0.66911(13) 0.7571(2) 0.2081(2) 0.0526(6) Uani 1 1 d .
C10 C 0.58408(12) 0.7765(2) 0.5016(2) 0.0537(6) Uani 1 1 d .
C3 C 0.47713(12) 0.4932(2) 0.6123(2) 0.0523(6) Uani 1 1 d .
C12 C 0.60060(13) 0.7678(2) 0.4259(2) 0.0528(6) Uani 1 1 d .
C5 C 0.53597(14) 0.4727(3) 0.6551(3) 0.0657(9) Uani 1 1 d .
H17 H 0.7442(13) 0.551(2) 0.297(2) 0.048(7) Uiso 1 1 d .
H15 H 0.7161(13) 0.566(3) 0.424(3) 0.056(8) Uiso 1 1 d .
H7 H 0.6173(19) 0.542(3) 0.703(3) 0.100(14) Uiso 1 1 d .
H10 H 0.5490(14) 0.813(2) 0.484(2) 0.049(8) Uiso 1 1 d .
H12 H 0.5760(16) 0.799(3) 0.359(3) 0.072(10) Uiso 1 1 d .
H4 H 0.4849(12) 0.746(2) 0.599(2) 0.050(8) Uiso 1 1 d .
H9 H 0.6883(16) 0.669(2) 0.699(3) 0.065(10) Uiso 1 1 d .
H18 H 0.6565(17) 0.810(3) 0.149(3) 0.080(11) Uiso 1 1 d .
H11 H 0.7212(12) 0.648(2) 0.573(2) 0.046(9) Uiso 1 1 d .
H5 H 0.5481(17) 0.396(3) 0.673(3) 0.090(12) Uiso 1 1 d .
H3 H 0.4469(16) 0.434(3) 0.600(3) 0.074(10) Uiso 1 1 d .
H8A H 0.6276(13) 0.737(2) 0.745(3) 0.049(8) Uiso 1 1 d .
H8B H 0.5800(15) 0.809(3) 0.675(3) 0.063(9) Uiso 1 1 d .
H16 H 0.6254(16) 0.827(3) 0.272(3) 0.068(10) Uiso 1 1 d .
O1W O 0.39645(15) 0.9099(2) 0.6039(4) 0.1068(11) Uani 1 1 d .
H1WA H 0.3948 0.8452 0.5909 0.160 Uiso 1 1 d G
H1WB H 0.3710 0.9257 0.6208 0.160 Uiso 1 1 d G
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'
Cd Cd -0.8075 1.2024 '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'
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
Cl1 Cd1 Cl1 85.373(19) . 7_566
Cl1 Cd1 C1 120.87(6) . .
Cl1 Cd1 C1 97.79(5) 7_566 .
Cl2 Cd1 Cl1 111.07(3) . .
Cl2 Cd1 Cl1 93.20(3) . 7_566
Cl2 Cd1 C1 127.50(6) . .
O2 Cd1 Cl1 93.26(5) . .
O2 Cd1 Cl1 94.27(5) . 7_566
O2 Cd1 Cl2 155.04(5) . .
O2 Cd1 N2 83.51(8) . 2_655
O2 Cd1 C1 27.69(7) . .
O1 Cd1 Cl1 148.30(5) . .
O1 Cd1 Cl1 96.17(6) . 7_566
O1 Cd1 Cl2 100.48(5) . .
O1 Cd1 O2 55.04(6) . .
O1 Cd1 N2 87.52(8) . 2_655
O1 Cd1 C1 27.46(7) . .
N2 Cd1 Cl1 173.57(5) 2_655 7_566
N2 Cd1 Cl1 88.72(5) 2_655 .
N2 Cd1 Cl2 91.29(6) 2_655 .
N2 Cd1 C1 83.06(8) 2_655 .
Cd1 Cl1 Cd1 94.626(19) . 7_566
C1 O2 Cd1 90.91(15) . .
C1 O1 Cd1 91.72(15) . .
C17 N2 Cd1 123.77(18) . 2_655
C18 N2 Cd1 118.20(17) . 2_655
C18 N2 C17 117.9(2) . .
C9 N1 C8 120.2(2) . .
C9 N1 C10 120.5(2) . .
C10 N1 C8 119.2(2) . .
N2 C17 C15 122.9(3) . .
N2 C17 H17 119.2(17) . .
C15 C17 H17 117.7(17) . .
C15 C14 C13 120.9(2) . .
C16 C14 C15 118.0(2) . .
C16 C14 C13 121.1(2) . .
C13 C11 H11 121.8(18) . .
C9 C11 C13 120.0(3) . .
C9 C11 H11 118.2(18) . .
C6 C4 C2 120.5(3) . .
C6 C4 H4 115.9(18) . .
C2 C4 H4 123.3(18) . .
C4 C6 C8 120.4(3) . .
C7 C6 C4 119.3(3) . .
C7 C6 C8 120.3(3) . .
C17 C15 C14 118.7(2) . .
C17 C15 H15 117.3(19) . .
C14 C15 H15 124.0(19) . .
C4 C2 C1 120.8(2) . .
C3 C2 C4 119.5(2) . .
C3 C2 C1 119.7(2) . .
C11 C13 C14 121.1(2) . .
C11 C13 C12 118.0(2) . .
C12 C13 C14 120.9(2) . .
O2 C1 Cd1 61.40(12) . .
O2 C1 C2 118.9(2) . .
O1 C1 Cd1 60.82(13) . .
O1 C1 O2 121.8(2) . .
O1 C1 C2 119.3(2) . .
C2 C1 Cd1 172.23(16) . .
N1 C9 C11 120.8(3) . .
N1 C9 H9 114(2) . .
C11 C9 H9 126(2) . .
C14 C16 H16 121(2) . .
C18 C16 C14 119.4(3) . .
C18 C16 H16 119(2) . .
N1 C8 C6 109.4(2) . .
N1 C8 H8A 107.0(19) . .
N1 C8 H8B 109(2) . .
C6 C8 H8A 111.0(19) . .
C6 C8 H8B 113(2) . .
H8A C8 H8B 107(3) . .
C6 C7 H7 116(2) . .
C5 C7 C6 120.9(3) . .
C5 C7 H7 122(2) . .
N2 C18 C16 123.1(2) . .
N2 C18 H18 120(2) . .
C16 C18 H18 117(2) . .
N1 C10 C12 120.5(3) . .
N1 C10 H10 121.0(18) . .
C12 C10 H10 118.4(18) . .
C2 C3 C5 120.1(3) . .
C2 C3 H3 117(2) . .
C5 C3 H3 122(2) . .
C13 C12 H12 124(2) . .
C10 C12 C13 120.2(3) . .
C10 C12 H12 116(2) . .
C7 C5 C3 119.7(3) . .
C7 C5 H5 124(2) . .
C3 C5 H5 116(2) . .
H1WA O1W H1WB 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.6016(7) .
Cd1 Cl1 2.6448(7) 7_566
Cd1 Cl2 2.4964(7) .
Cd1 O2 2.3855(18) .
Cd1 O1 2.3730(19) .
Cd1 N2 2.396(2) 2_655
Cd1 C1 2.717(2) .
Cl1 Cd1 2.6448(7) 7_566
O2 C1 1.263(3) .
O1 C1 1.254(3) .
N2 Cd1 2.396(2) 2_655
N2 C17 1.338(3) .
N2 C18 1.334(4) .
N1 C9 1.344(3) .
N1 C8 1.498(3) .
N1 C10 1.348(4) .
C17 C15 1.385(4) .
C17 H17 0.99(3) .
C14 C15 1.397(4) .
C14 C13 1.485(3) .
C14 C16 1.384(4) .
C11 C13 1.386(4) .
C11 C9 1.368(4) .
C11 H11 0.94(3) .
C4 C6 1.388(3) .
C4 C2 1.393(4) .
C4 H4 0.95(3) .
C6 C8 1.510(4) .
C6 C7 1.387(4) .
C15 H15 0.97(3) .
C2 C1 1.500(3) .
C2 C3 1.382(4) .
C13 C12 1.392(4) .
C9 H9 0.96(4) .
C16 C18 1.375(4) .
C16 H16 0.95(4) .
C8 H8A 0.91(3) .
C8 H8B 0.94(4) .
C7 C5 1.371(5) .
C7 H7 1.04(4) .
C18 H18 1.00(4) .
C10 C12 1.364(4) .
C10 H10 0.96(3) .
C3 C5 1.401(4) .
C3 H3 1.06(4) .
C12 H12 0.95(4) .
C5 H5 1.04(4) .
O1W H1WA 0.8504 .
O1W H1WB 0.8488 .
