#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:20:50 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232245.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_7232245
loop_
_publ_author_name
'Wang, Hai Yu'
'Liu, Shuang'
'Fu, Chen'
'Zhang, Hong'
_publ_section_title
;
 Two novel multichromic coordination polymers based on a new flexible
 viologen ligand exhibiting photocontrolled luminescence properties and
 sensitive detection for ammonia
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1635
_journal_paper_doi               10.1039/C8CE01948G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C28 H20 Cd N4 O4 S2'
_chemical_formula_sum            'C28 H20 Cd N4 O4 S2'
_chemical_formula_weight         653.00
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-26 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.916(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.974(6)
_cell_length_b                   10.015(2)
_cell_length_c                   13.444(4)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      25.721
_cell_measurement_theta_min      2.280
_cell_volume                     2661.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXL'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11810
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.800
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+14.4580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2049
_reflns_number_total             2558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01948g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7232244--7232245.cif.'
_cod_original_cell_volume        2661.3(11)
_cod_database_code               7232245
_shelx_shelxl_version_number     2017/1
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.500000 0.43637(6) 0.750000 0.0528(2) Uani 1 2 d S T P
S1 S 0.63728(11) 0.79252(19) 0.96900(19) 0.0851(6) Uani 1 1 d . . .
O1 O 0.40143(19) 0.3765(4) 0.7752(3) 0.0581(10) Uani 1 1 d . . .
O2 O 0.4231(2) 0.2726(5) 0.6515(4) 0.0727(12) Uani 1 1 d . . .
N1 N 0.5475(4) 0.5826(6) 0.8862(6) 0.098(2) Uani 1 1 d . . .
N2 N 0.1207(2) 0.2689(5) 0.6668(4) 0.0563(11) Uani 1 1 d . U .
C1 C 0.5843(3) 0.6707(7) 0.9170(5) 0.0637(16) Uani 1 1 d . . .
C2 C 0.3864(3) 0.2942(5) 0.6984(4) 0.0476(12) Uani 1 1 d . . .
C3 C 0.3224(2) 0.2123(4) 0.6628(4) 0.0407(11) Uani 1 1 d . . .
C4 C 0.2798(3) 0.2281(5) 0.7128(4) 0.0452(12) Uani 1 1 d . . .
H4 H 0.290157 0.291715 0.768189 0.054 Uiso 1 1 calc R U .
C5 C 0.3063(3) 0.1181(6) 0.5789(4) 0.0528(13) Uani 1 1 d . . .
H5 H 0.334201 0.107286 0.543757 0.063 Uiso 1 1 calc R U .
C6 C 0.2491(3) 0.0410(5) 0.5481(5) 0.0580(15) Uani 1 1 d . . .
H6 H 0.238527 -0.022337 0.492371 0.070 Uiso 1 1 calc R U .
C7 C 0.2075(3) 0.0571(5) 0.5992(5) 0.0568(15) Uani 1 1 d . . .
H7 H 0.169095 0.004211 0.577959 0.068 Uiso 1 1 calc R U .
C8 C 0.2222(3) 0.1515(5) 0.6823(4) 0.0466(12) Uani 1 1 d . . .
C9 C 0.1752(3) 0.1721(7) 0.7341(5) 0.0617(16) Uani 1 1 d . . .
H9A H 0.200113 0.206355 0.808560 0.074 Uiso 1 1 calc R U .
H9B H 0.155016 0.087521 0.738575 0.074 Uiso 1 1 calc R U .
C10 C 0.1264(4) 0.3908(8) 0.6944(6) 0.100(2) Uani 1 1 d . U .
H10 H 0.162393 0.418031 0.759718 0.120 Uiso 1 1 calc R U .
C11 C 0.0808(4) 0.4817(8) 0.6301(6) 0.102(2) Uani 1 1 d . U .
H11 H 0.087685 0.570662 0.652001 0.123 Uiso 1 1 calc R U .
C12 C 0.0695(3) 0.2267(8) 0.5756(5) 0.0774(17) Uani 1 1 d . U .
H12 H 0.065854 0.136825 0.556536 0.093 Uiso 1 1 calc R U .
C13 C 0.0218(3) 0.3151(8) 0.5093(5) 0.0772(17) Uani 1 1 d . U .
H13 H -0.014017 0.284101 0.445306 0.093 Uiso 1 1 calc R U .
C14 C 0.0252(3) 0.4504(6) 0.5347(4) 0.0597(13) Uani 1 1 d . U .
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'
S S 0.1246 0.1234 '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
N1 Cd1 N1 97.3(4) . 2_656
N1 Cd1 O2 154.7(2) . .
N1 Cd1 O2 91.9(2) 2_656 .
N1 Cd1 O2 91.9(2) . 2_656
N1 Cd1 O2 154.7(2) 2_656 2_656
O2 Cd1 O2 89.6(2) . 2_656
N1 Cd1 O1 100.1(2) . .
N1 Cd1 O1 98.8(2) 2_656 .
O2 Cd1 O1 55.06(14) . .
O2 Cd1 O1 102.67(15) 2_656 .
N1 Cd1 O1 98.8(2) . 2_656
N1 Cd1 O1 100.1(2) 2_656 2_656
O2 Cd1 O1 102.67(15) . 2_656
O2 Cd1 O1 55.06(14) 2_656 2_656
O1 Cd1 O1 151.2(2) . 2_656
N1 Cd1 C2 127.7(2) . .
N1 Cd1 C2 95.1(2) 2_656 .
O2 Cd1 C2 27.45(16) . .
O2 Cd1 C2 97.79(15) 2_656 .
O1 Cd1 C2 27.65(15) . .
O1 Cd1 C2 128.47(16) 2_656 .
N1 Cd1 C2 95.1(2) . 2_656
N1 Cd1 C2 127.7(2) 2_656 2_656
O2 Cd1 C2 97.79(15) . 2_656
O2 Cd1 C2 27.45(16) 2_656 2_656
O1 Cd1 C2 128.47(16) . 2_656
O1 Cd1 C2 27.65(15) 2_656 2_656
C2 Cd1 C2 116.0(2) . 2_656
C2 O1 Cd1 88.7(3) . .
C2 O2 Cd1 93.4(3) . .
C1 N1 Cd1 144.1(7) . .
C10 N2 C12 121.0(6) . .
C10 N2 C9 119.8(5) . .
C12 N2 C9 119.1(6) . .
N1 C1 S1 176.1(7) . .
O2 C2 O1 122.7(5) . .
O2 C2 C3 117.7(5) . .
O1 C2 C3 119.5(5) . .
O2 C2 Cd1 59.1(3) . .
O1 C2 Cd1 63.7(3) . .
C3 C2 Cd1 176.6(4) . .
C4 C3 C5 119.0(5) . .
C4 C3 C2 121.2(5) . .
C5 C3 C2 119.7(5) . .
C3 C4 C8 121.5(5) . .
C3 C4 H4 119.3 . .
C8 C4 H4 119.3 . .
C6 C5 C3 120.0(6) . .
C6 C5 H5 120.0 . .
C3 C5 H5 120.0 . .
C7 C6 C5 120.2(5) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 120.8(5) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C4 C8 C7 118.4(5) . .
C4 C8 C9 121.2(5) . .
C7 C8 C9 120.4(5) . .
C8 C9 N2 109.9(4) . .
C8 C9 H9A 109.7 . .
N2 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
N2 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N2 C10 C11 120.8(6) . .
N2 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C14 123.7(7) . .
C10 C11 H11 118.1 . .
C14 C11 H11 118.1 . .
N2 C12 C13 119.9(7) . .
N2 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 121.9(6) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C11 C14 C13 112.5(6) . .
C11 C14 C14 123.7(8) . 5_566
C13 C14 C14 123.8(6) . 5_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.217(6) .
Cd1 N1 2.218(6) 2_656
Cd1 O2 2.312(4) .
Cd1 O2 2.312(4) 2_656
Cd1 O1 2.410(4) .
Cd1 O1 2.410(4) 2_656
Cd1 C2 2.688(5) .
Cd1 C2 2.688(5) 2_656
S1 C1 1.619(7) .
O1 C2 1.248(6) .
O2 C2 1.241(7) .
N1 C1 1.145(8) .
N2 C10 1.266(9) .
N2 C12 1.320(7) .
N2 C9 1.498(8) .
C2 C3 1.513(7) .
C3 C4 1.379(8) .
C3 C5 1.392(7) .
C4 C8 1.381(7) .
C4 H4 0.9300 .
C5 C6 1.377(8) .
C5 H5 0.9300 .
C6 C7 1.370(9) .
C6 H6 0.9300 .
C7 C8 1.390(8) .
C7 H7 0.9300 .
C8 C9 1.491(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.349(11) .
C10 H10 0.9300 .
C11 C14 1.367(8) .
C11 H11 0.9300 .
C12 C13 1.363(10) .
C12 H12 0.9300 .
C13 C14 1.391(9) .
C13 H13 0.9300 .
C14 C14 1.477(13) 5_566
