#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:56:38 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714856.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_7714856
loop_
_publ_author_name
'Nishiyama, Tomoki'
'Kitoh-Nishioka, Hirotaka'
'Tanaka, Senku'
'Maekawa, Masahiko'
'Kuroda-Sowa, Takayoshi'
'Yoshida, Masaki'
'Kato, Masako'
'Okubo, Takashi'
_publ_section_title
;
 A copper(I) thiocyanate-based photoresponsive semiconducting 2D
 coordination polymer.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1445
_journal_page_last               1448
_journal_paper_doi               10.1039/d3dt03125j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C10 H7 Cu N2 S'
_chemical_formula_sum            'C10 H7 Cu N2 S'
_chemical_formula_weight         250.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2f9p5m
_audit_creation_date             2023-10-10
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.454(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8691(3)
_cell_length_b                   7.3775(4)
_cell_length_c                   11.0578(7)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.3640
_cell_measurement_theta_min      3.3330
_cell_volume                     467.53(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  14.00   0.50    0.50    --    0.00 -38.00  60.00  206
  2  ω    -20.00   8.00   0.50    0.50    --    0.00  57.00 150.00   56
  3  ω     56.00  82.00   0.50    0.50    --    0.00  57.00 150.00   52
  4  ω     -9.00  18.00   0.50    0.50    --    0.00  77.00  90.00   54
  5  ω    -86.00 -23.00   0.50    0.50    --    0.00 -19.00 150.00  126
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157332000
_diffrn_orient_matrix_UB_12      0.0554090000
_diffrn_orient_matrix_UB_13      -0.0500251000
_diffrn_orient_matrix_UB_21      -0.0261098000
_diffrn_orient_matrix_UB_22      -0.0750135000
_diffrn_orient_matrix_UB_23      -0.0407880000
_diffrn_orient_matrix_UB_31      -0.1199022000
_diffrn_orient_matrix_UB_32      0.0234302000
_diffrn_orient_matrix_UB_33      -0.0123132000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5653
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.224
_diffrn_reflns_theta_min         3.344
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 1031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                2518
_reflns_number_total             2617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03125j2.cif
_cod_data_source_block           '[Cu(SCN)iqi]n'
_cod_depositor_comments          'Adding full bibliography for 7714856.cif.'
_cod_database_code               7714856
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H7 Cu1 S1 N2'
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C4(H4), C9(H9), C5(H5)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cu1 Cu 0.21131(6) 0.53595(5) 0.08719(3) 0.01084(11) Uani 1 1 d . . . . .
S1 S 0.92452(14) 0.32158(12) 0.00536(8) 0.01289(17) Uani 1 1 d . . . . .
N2 N 0.5098(5) 0.4671(4) 0.0546(3) 0.0129(5) Uani 1 1 d . . . . .
N1 N 0.1891(5) 0.5731(4) 0.2679(3) 0.0108(6) Uani 1 1 d . . . . .
C1 C 0.3591(5) 0.5234(5) 0.3613(3) 0.0105(5) Uani 1 1 d . . . . .
H1 H 0.493764 0.468192 0.342746 0.013 Uiso 1 1 calc R U . . .
C3 C 0.5387(6) 0.4976(4) 0.5851(3) 0.0126(7) Uani 1 1 d . . . . .
H3 H 0.676443 0.447102 0.566997 0.015 Uiso 1 1 calc R U . . .
C6 C 0.1361(6) 0.6499(5) 0.6410(3) 0.0136(6) Uani 1 1 d . . . . .
H6 H 0.001043 0.702478 0.660906 0.016 Uiso 1 1 calc R U . . .
C8 C -0.0340(6) 0.6768(5) 0.4140(3) 0.0118(6) Uani 1 1 d . . . . .
H8 H -0.173633 0.729228 0.428333 0.014 Uiso 1 1 calc R U . . .
C2 C 0.3515(5) 0.5481(6) 0.4874(3) 0.0104(5) Uani 1 1 d . . . . .
C4 C 0.5218(6) 0.5214(6) 0.7061(3) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.647853 0.486606 0.771349 0.020 Uiso 1 1 calc R U . . .
C9 C -0.0073(6) 0.6495(5) 0.2949(3) 0.0122(6) Uani 1 1 d . . . . .
H9 H -0.130285 0.684999 0.228317 0.015 Uiso 1 1 calc R U . . .
C10 C 0.6806(6) 0.4093(5) 0.0341(3) 0.0105(6) Uani 1 1 d . . . . .
C5 C 0.3181(7) 0.5972(5) 0.7342(3) 0.0160(7) Uani 1 1 d . . . . .
H5 H 0.307326 0.611801 0.818156 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1473(6) 0.6266(4) 0.5155(3) 0.0100(6) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
S1 Cu1 S1 106.418(16) 1_455 2_655 ?
N2 Cu1 S1 112.48(10) . 2_655 ?
N2 Cu1 S1 110.82(10) . 1_455 ?
N2 Cu1 N1 117.91(12) . . ?
N1 Cu1 S1 102.30(8) . 2_655 ?
N1 Cu1 S1 105.98(8) . 1_455 ?
Cu1 S1 Cu1 154.26(4) 1_655 2_645 ?
C10 S1 Cu1 101.69(12) . 2_645 ?
C10 S1 Cu1 103.87(12) . 1_655 ?
C10 N2 Cu1 173.5(3) . . ?
C1 N1 Cu1 121.9(2) . . ?
C1 N1 C9 118.1(3) . . ?
C9 N1 Cu1 120.0(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(3) . . ?
C2 C1 H1 118.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C1 C2 C7 118.3(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C9 C8 122.9(3) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N2 C10 S1 178.7(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C7 C8 124.0(3) . . ?
C6 C7 C2 118.9(3) . . ?
C8 C7 C2 117.1(3) . . ?
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
Cu1 S1 2.4024(9) 2_655 ?
Cu1 S1 2.3444(9) 1_455 ?
Cu1 N2 1.931(3) . ?
Cu1 N1 2.049(3) . ?
S1 C10 1.663(4) . ?
N2 C10 1.156(5) . ?
N1 C1 1.324(4) . ?
N1 C9 1.373(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.415(4) . ?
C3 C4 1.375(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(5) . ?
C6 C7 1.413(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C8 C7 1.419(4) . ?
C2 C7 1.425(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(5) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
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
Cu1 N1 C1 C2 179.4(3) . . . . ?
Cu1 N1 C9 C8 179.5(3) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
N1 C1 C2 C7 1.6(5) . . . . ?
C1 N1 C9 C8 0.2(5) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C1 C2 C7 C8 -0.8(5) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C3 C2 C7 C8 179.3(3) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C4 C3 C2 C1 -178.9(4) . . . . ?
C4 C3 C2 C7 1.1(5) . . . . ?
C9 N1 C1 C2 -1.3(5) . . . . ?
C9 C8 C7 C6 179.8(3) . . . . ?
C9 C8 C7 C2 -0.2(5) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C7 C8 C9 N1 0.5(5) . . . . ?
