#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:59:45 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132561.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_7132561
loop_
_publ_author_name
'Nishibe, Asuka'
'Akiyoshi, Ryohei'
'Saeki, Akinori'
'Ogasawara, Kazuyoshi'
'Tsuruoka, Takaaki'
'Tanaka, Daisuke'
_publ_section_title
;
 Engineering of CdS-chain arrays assembled through S⋯S interactions
 in 1D semiconductive coordination polymers.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1277
_journal_page_last               1280
_journal_paper_doi               10.1039/d3cc05689a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 Cd O2 S2'
_chemical_formula_sum            'C14 H14 Cd O2 S2'
_chemical_formula_weight         390.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1725(6)
_cell_length_b                   13.9425(3)
_cell_length_c                   7.0402(2)
_cell_measurement_reflns_used    19791
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2990
_cell_measurement_theta_min      2.5670
_cell_volume                     2765.36(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030948000
_diffrn_orient_matrix_UB_12      0.0504819000
_diffrn_orient_matrix_UB_13      0.0003115000
_diffrn_orient_matrix_UB_21      -0.0249793000
_diffrn_orient_matrix_UB_22      0.0062501000
_diffrn_orient_matrix_UB_23      -0.0028901000
_diffrn_orient_matrix_UB_31      -0.0007314000
_diffrn_orient_matrix_UB_32      0.0000214000
_diffrn_orient_matrix_UB_33      0.1007171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            29468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.615
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0149P)²+11.8590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2688
_reflns_number_total             2833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05689a2.cif
_cod_data_source_block           cd-fc-sph_autored
_cod_depositor_comments
'Adding full bibliography for 7132559--7132561.cif.'
_cod_database_code               7132561
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N S O Cd'
_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.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.256
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C8(H8), C4(H4), C10(H10), C5(H5), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.602
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32387(2) 0.24496(2) 0.23839(3) 0.01491(8) Uani 1 1 d . . . . .
S2 S 0.37314(3) 0.33871(6) -0.00475(11) 0.01357(16) Uani 1 1 d . . . . .
S1 S 0.27898(3) 0.35163(6) 0.48002(11) 0.01388(17) Uani 1 1 d . . . . .
O1 O 0.32166(10) 0.6606(2) 0.1064(4) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.55550(9) 0.3055(2) -0.0160(4) 0.0303(7) Uani 1 1 d . . . . .
C12 C 0.46914(12) 0.3161(2) -0.0117(5) 0.0175(7) Uani 1 1 d . . . . .
H12 H 0.469723 0.384227 -0.009796 0.021 Uiso 1 1 calc R U . . .
C13 C 0.28508(13) 0.6381(3) -0.0216(5) 0.0244(8) Uani 1 1 d . . . . .
H13A H 0.285186 0.684458 -0.126260 0.037 Uiso 1 1 calc R U . . .
H13B H 0.254466 0.640873 0.044351 0.037 Uiso 1 1 calc R U . . .
H13C H 0.290049 0.573422 -0.072062 0.037 Uiso 1 1 calc R U . . .
C7 C 0.42624(11) 0.2678(2) -0.0114(4) 0.0134(6) Uani 1 1 d . . . . .
C3 C 0.32543(12) 0.6040(3) 0.2652(5) 0.0211(7) Uani 1 1 d . . . . .
C11 C 0.51140(12) 0.2646(3) -0.0150(5) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.30322(12) 0.5152(2) 0.2850(5) 0.0190(7) Uani 1 1 d . . . . .
H2 H 0.284582 0.489305 0.184939 0.023 Uiso 1 1 calc R U . . .
C1 C 0.30903(12) 0.4648(2) 0.4564(5) 0.0174(7) Uani 1 1 d . . . . .
C8 C 0.42504(12) 0.1686(2) -0.0157(5) 0.0186(7) Uani 1 1 d . . . . .
H8 H 0.395537 0.135629 -0.017253 0.022 Uiso 1 1 calc R U . . .
C4 C 0.35393(13) 0.6407(3) 0.4097(6) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.370167 0.699804 0.392670 0.029 Uiso 1 1 calc R U . . .
C10 C 0.51085(13) 0.1641(3) -0.0160(5) 0.0211(7) Uani 1 1 d . . . . .
H10 H 0.539618 0.128580 -0.015523 0.025 Uiso 1 1 calc R U . . .
C5 C 0.35835(13) 0.5908(3) 0.5771(6) 0.0252(8) Uani 1 1 d . . . . .
H5 H 0.376848 0.616556 0.677712 0.030 Uiso 1 1 calc R U . . .
C6 C 0.33565(13) 0.5018(3) 0.6001(5) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.338882 0.467492 0.715909 0.027 Uiso 1 1 calc R U . . .
C9 C 0.46742(13) 0.1179(3) -0.0178(5) 0.0230(8) Uani 1 1 d . . . . .
H9 H 0.466572 0.049809 -0.020600 0.028 Uiso 1 1 calc R U . . .
C14 C 0.55793(13) 0.4077(3) -0.0197(6) 0.0291(9) Uani 1 1 d . . . . .
H14A H 0.541103 0.431767 -0.131831 0.044 Uiso 1 1 calc R U . . .
H14B H 0.591228 0.427890 -0.025157 0.044 Uiso 1 1 calc R U . . .
H14C H 0.543141 0.433687 0.095305 0.044 Uiso 1 1 calc R 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'
Cd Cd -0.8075 1.2024 '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'
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
_geom_angle_publ_flag
S2 Cd1 S2 114.24(3) 7_566 . ?
S2 Cd1 S1 114.23(3) . . ?
S2 Cd1 S1 93.47(3) . 7_565 ?
S2 Cd1 S1 93.58(3) 7_566 . ?
S2 Cd1 S1 121.55(3) 7_566 7_565 ?
S1 Cd1 S1 121.40(3) . 7_565 ?
Cd1 S2 Cd1 86.89(2) 7_565 . ?
C7 S2 Cd1 100.53(11) . 7_565 ?
C7 S2 Cd1 100.85(10) . . ?
Cd1 S1 Cd1 85.66(2) . 7_566 ?
C1 S1 Cd1 106.93(12) . 7_566 ?
C1 S1 Cd1 102.32(11) . . ?
C3 O1 C13 116.8(3) . . ?
C11 O2 C14 117.4(3) . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C7 S2 117.4(2) . . ?
C12 C7 C8 120.5(3) . . ?
C8 C7 S2 122.1(3) . . ?
O1 C3 C2 123.9(3) . . ?
O1 C3 C4 115.3(3) . . ?
C4 C3 C2 120.8(3) . . ?
O2 C11 C12 124.3(3) . . ?
O2 C11 C10 115.3(3) . . ?
C12 C11 C10 120.4(3) . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C2 C1 S1 117.6(3) . . ?
C6 C1 S1 121.5(3) . . ?
C6 C1 C2 120.9(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S2 2.5607(8) 7_566 ?
Cd1 S2 2.5623(8) . ?
Cd1 S1 2.5895(8) . ?
Cd1 S1 2.5927(8) 7_565 ?
S2 C7 1.793(3) . ?
S1 C1 1.799(3) . ?
O1 C13 1.404(4) . ?
O1 C3 1.373(4) . ?
O2 C11 1.367(4) . ?
O2 C14 1.428(5) . ?
C12 H12 0.9500 . ?
C12 C7 1.383(5) . ?
C12 C11 1.391(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 C8 1.384(5) . ?
C3 C2 1.394(5) . ?
C3 C4 1.394(5) . ?
C11 C10 1.401(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.405(5) . ?
C1 C6 1.361(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 S2 C7 C12 134.3(2) 7_565 . . . ?
Cd1 S2 C7 C12 -136.8(2) . . . . ?
Cd1 S2 C7 C8 -45.8(3) 7_565 . . . ?
Cd1 S2 C7 C8 43.0(3) . . . . ?
Cd1 S1 C1 C2 157.6(2) 7_566 . . . ?
Cd1 S1 C1 C2 68.4(3) . . . . ?
Cd1 S1 C1 C6 -23.8(3) 7_566 . . . ?
Cd1 S1 C1 C6 -113.0(3) . . . . ?
S2 C7 C8 C9 -179.0(3) . . . . ?
S1 C1 C6 C5 -179.6(3) . . . . ?
O1 C3 C2 C1 -178.7(3) . . . . ?
O1 C3 C4 C5 177.5(3) . . . . ?
O2 C11 C10 C9 -179.1(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C12 C11 C10 C9 1.3(6) . . . . ?
C13 O1 C3 C2 15.3(5) . . . . ?
C13 O1 C3 C4 -165.3(3) . . . . ?
C7 C12 C11 O2 179.9(3) . . . . ?
C7 C12 C11 C10 -0.6(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C3 C2 C1 S1 178.7(3) . . . . ?
C3 C2 C1 C6 0.1(5) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C11 C12 C7 S2 179.4(3) . . . . ?
C11 C12 C7 C8 -0.5(5) . . . . ?
C11 C10 C9 C8 -1.0(6) . . . . ?
C2 C3 C4 C5 -3.1(6) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C4 C3 C2 C1 1.9(5) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C14 O2 C11 C12 -2.0(5) . . . . ?
C14 O2 C11 C10 178.5(3) . . . . ?
