#------------------------------------------------------------------------------
#$Date: 2019-11-19 04:59:25 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701978.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_7701978
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 H15 Cd Cl2 N2 O3'
_chemical_formula_weight         490.62
_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             2018-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.578(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6346(19)
_cell_length_b                   12.7860(10)
_cell_length_c                   14.3789(9)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.653
_cell_measurement_theta_min      2.716
_cell_volume                     4258.6(5)
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      295.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    1.294
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0221
_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)+(0.0198P)²+4.0859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3361
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03835c2.cif
_cod_data_source_block           mo_zhangh180531_0m_sq
_cod_database_code               7701978
_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
;
_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 0.72032(2) 0.34438(2) 0.56555(2) 0.03291(6) Uani 1 1 d .
Cl1 Cl 0.75834(3) 0.15335(5) 0.59584(4) 0.03995(13) Uani 1 1 d .
Cl2 Cl 0.79986(3) 0.46966(6) 0.67298(5) 0.05755(19) Uani 1 1 d .
O2 O 0.62237(7) 0.29077(14) 0.45834(13) 0.0462(4) Uani 1 1 d .
O1 O 0.64025(7) 0.45876(14) 0.48757(14) 0.0497(4) Uani 1 1 d .
N1 N 0.38222(8) 0.25866(17) 0.39843(15) 0.0421(5) Uani 1 1 d .
N2 N 0.29991(9) 0.32222(16) 0.79046(15) 0.0411(5) Uani 1 1 d .
C1 C 0.60546(10) 0.3839(2) 0.45257(17) 0.0376(5) Uani 1 1 d .
C2 C 0.54205(9) 0.40560(19) 0.40490(16) 0.0348(5) Uani 1 1 d .
C3 C 0.52220(12) 0.5072(2) 0.3872(2) 0.0472(6) Uani 1 1 d .
C5 C 0.46354(13) 0.5274(3) 0.3447(2) 0.0594(8) Uani 1 1 d .
C4 C 0.50316(10) 0.3240(2) 0.38174(18) 0.0372(5) Uani 1 1 d .
C7 C 0.42567(12) 0.4462(3) 0.3212(2) 0.0550(8) Uani 1 1 d .
C6 C 0.44480(10) 0.3439(2) 0.34047(17) 0.0397(6) Uani 1 1 d .
C8 C 0.40322(12) 0.2553(3) 0.3189(2) 0.0497(7) Uani 1 1 d .
C10 C 0.41560(12) 0.2199(2) 0.4970(2) 0.0524(7) Uani 1 1 d .
C9 C 0.33243(10) 0.3071(2) 0.3738(2) 0.0440(6) Uani 1 1 d .
C12 C 0.39957(12) 0.2285(2) 0.5736(2) 0.0506(7) Uani 1 1 d .
C11 C 0.31513(11) 0.3184(2) 0.44811(19) 0.0407(6) Uani 1 1 d .
C13 C 0.34880(10) 0.28001(19) 0.55102(18) 0.0369(5) Uani 1 1 d .
C14 C 0.33159(10) 0.29459(18) 0.63383(18) 0.0367(5) Uani 1 1 d .
C16 C 0.34906(12) 0.2250(2) 0.7181(2) 0.0462(6) Uani 1 1 d .
C15 C 0.29791(12) 0.3791(2) 0.6303(2) 0.0441(6) Uani 1 1 d .
C17 C 0.28320(11) 0.3900(2) 0.7095(2) 0.0438(6) Uani 1 1 d .
C18 C 0.33193(12) 0.2419(2) 0.7929(2) 0.0500(7) Uani 1 1 d .
O1W O 0.60213(13) 0.0867(3) 0.3947(3) 0.1058(10) Uani 1 1 d .
H1WA H 0.604(2) 0.156(4) 0.419(4) 0.159 Uiso 1 1 d R
H1WB H 0.626(2) 0.074(5) 0.389(5) 0.159 Uiso 1 1 d R
H17 H 0.2608(11) 0.448(2) 0.710(2) 0.053(8) Uiso 1 1 d .
H15 H 0.2849(10) 0.429(2) 0.5759(19) 0.046(7) Uiso 1 1 d .
H8A H 0.4233(12) 0.186(2) 0.330(2) 0.052(8) Uiso 1 1 d .
H11 H 0.2815(10) 0.3533(19) 0.4299(18) 0.043(7) Uiso 1 1 d .
H18 H 0.3449(11) 0.194(2) 0.849(2) 0.056(8) Uiso 1 1 d .
H9 H 0.3109(12) 0.332(2) 0.304(2) 0.063(9) Uiso 1 1 d .
H8B H 0.3714(12) 0.261(2) 0.250(2) 0.060(8) Uiso 1 1 d .
H7 H 0.3867(13) 0.458(2) 0.295(2) 0.078(10) Uiso 1 1 d .
H16 H 0.3722(12) 0.169(2) 0.723(2) 0.060(9) Uiso 1 1 d .
H4 H 0.5158(10) 0.260(2) 0.3960(18) 0.039(7) Uiso 1 1 d .
H3 H 0.5467(11) 0.561(2) 0.406(2) 0.056(8) Uiso 1 1 d .
H12 H 0.4239(13) 0.201(2) 0.640(2) 0.068(9) Uiso 1 1 d .
H5 H 0.4520(13) 0.597(3) 0.332(2) 0.078(10) Uiso 1 1 d .
H10 H 0.4509(13) 0.188(2) 0.511(2) 0.069(9) Uiso 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
Cl1 Cd1 Cl1 85.568(18) . 7_656
Cl1 Cd1 C1 98.03(5) 7_656 .
Cl1 Cd1 C1 120.48(6) . .
Cl2 Cd1 Cl1 111.03(2) . .
Cl2 Cd1 Cl1 92.96(2) . 7_656
Cl2 Cd1 C1 127.89(6) . .
O2 Cd1 Cl1 92.85(5) . .
O2 Cd1 Cl1 94.38(4) . 7_656
O2 Cd1 Cl2 155.49(5) . .
O2 Cd1 N2 83.32(7) . 2_656
O2 Cd1 C1 27.73(7) . .
O1 Cd1 Cl1 147.94(4) . .
O1 Cd1 Cl1 96.39(5) . 7_656
O1 Cd1 Cl2 100.85(5) . .
O1 Cd1 O2 55.09(6) . .
O1 Cd1 N2 87.02(7) . 2_656
O1 Cd1 C1 27.49(7) . .
N2 Cd1 Cl1 173.82(5) 2_656 7_656
N2 Cd1 Cl1 88.82(5) 2_656 .
N2 Cd1 Cl2 91.45(5) 2_656 .
N2 Cd1 C1 82.61(7) 2_656 .
Cd1 Cl1 Cd1 94.433(18) . 7_656
C1 O2 Cd1 90.71(14) . .
C1 O1 Cd1 91.92(15) . .
C10 N1 C8 119.5(2) . .
C10 N1 C9 120.1(2) . .
C9 N1 C8 120.2(2) . .
C17 N2 Cd1 123.62(17) . 2_656
C18 N2 Cd1 118.97(16) . 2_656
C18 N2 C17 117.3(2) . .
O2 C1 Cd1 61.56(11) . .
O2 C1 C2 119.2(2) . .
O1 C1 Cd1 60.60(12) . .
O1 C1 O2 121.7(2) . .
O1 C1 C2 119.0(2) . .
C2 C1 Cd1 171.92(15) . .
C3 C2 C1 120.0(2) . .
C3 C2 C4 119.4(2) . .
C4 C2 C1 120.5(2) . .
C2 C3 C5 120.1(3) . .
C2 C3 H3 121.0(18) . .
C5 C3 H3 118.9(18) . .
C3 C5 H5 117(2) . .
C7 C5 C3 119.9(3) . .
C7 C5 H5 123.2(19) . .
C2 C4 H4 119.5(16) . .
C6 C4 C2 120.7(2) . .
C6 C4 H4 119.7(16) . .
C5 C7 C6 121.0(2) . .
C5 C7 H7 121(2) . .
C6 C7 H7 118(2) . .
C4 C6 C8 120.4(2) . .
C7 C6 C4 119.0(2) . .
C7 C6 C8 120.7(2) . .
N1 C8 C6 109.5(2) . .
N1 C8 H8A 106.2(15) . .
N1 C8 H8B 108.6(16) . .
C6 C8 H8A 110.3(15) . .
C6 C8 H8B 110.5(17) . .
H8A C8 H8B 112(2) . .
N1 C10 C12 120.9(3) . .
N1 C10 H10 116.9(18) . .
C12 C10 H10 122.2(18) . .
N1 C9 C11 120.9(2) . .
N1 C9 H9 116.3(18) . .
C11 C9 H9 122.8(18) . .
C10 C12 C13 120.3(3) . .
C10 C12 H12 117.4(19) . .
C13 C12 H12 122.3(19) . .
C9 C11 C13 120.5(2) . .
C9 C11 H11 119.3(15) . .
C13 C11 H11 120.2(15) . .
C12 C13 C14 121.5(2) . .
C11 C13 C12 117.3(2) . .
C11 C13 C14 121.2(2) . .
C16 C14 C13 121.2(2) . .
C16 C14 C15 117.6(2) . .
C15 C14 C13 121.2(2) . .
C14 C16 H16 119.2(18) . .
C18 C16 C14 119.0(3) . .
C18 C16 H16 121.8(18) . .
C14 C15 H15 121.9(15) . .
C17 C15 C14 119.3(2) . .
C17 C15 H15 118.8(15) . .
N2 C17 C15 122.9(3) . .
N2 C17 H17 116.4(16) . .
C15 C17 H17 120.7(16) . .
N2 C18 C16 123.9(2) . .
N2 C18 H18 119.6(17) . .
C16 C18 H18 116.4(17) . .
H1WA O1W H1WB 112(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.5972(6) .
Cd1 Cl1 2.6479(6) 7_656
Cd1 Cl2 2.4919(7) .
Cd1 O2 2.3838(16) .
Cd1 O1 2.3629(17) .
Cd1 N2 2.3998(19) 2_656
Cd1 C1 2.711(2) .
Cl1 Cd1 2.6479(6) 7_656
O2 C1 1.262(3) .
O1 C1 1.252(3) .
N1 C8 1.501(3) .
N1 C10 1.343(3) .
N1 C9 1.343(3) .
N2 Cd1 2.3997(19) 2_656
N2 C17 1.338(3) .
N2 C18 1.324(3) .
C1 C2 1.502(3) .
C2 C3 1.378(4) .
C2 C4 1.390(3) .
C3 C5 1.392(4) .
C3 H3 0.90(3) .
C5 C7 1.369(4) .
C5 H5 0.93(3) .
C4 C6 1.386(3) .
C4 H4 0.87(2) .
C7 C6 1.381(4) .
C7 H7 0.92(3) .
C6 C8 1.506(4) .
C8 H8A 1.00(3) .
C8 H8B 0.93(3) .
C10 C12 1.368(4) .
C10 H10 0.95(3) .
C9 C11 1.364(3) .
C9 H9 0.93(3) .
C12 C13 1.391(3) .
C12 H12 0.91(3) .
C11 C13 1.387(3) .
C11 H11 0.92(2) .
C13 C14 1.484(3) .
C14 C16 1.386(3) .
C14 C15 1.389(3) .
C16 C18 1.377(4) .
C16 H16 0.92(3) .
C15 C17 1.382(3) .
C15 H15 0.94(2) .
C17 H17 0.95(3) .
C18 H18 0.94(3) .
O1W H1WA 0.95(5) .
O1W H1WB 0.71(5) .
