A copper(I) thiocyanate-based photoresponsive semiconducting 2D coordination polymer.
Nishiyama, Tomoki; Kitoh-Nishioka, Hirotaka; Tanaka, Senku; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi; Yoshida, Masaki; Kato, Masako; Okubo, Takashi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1445–1448; doi:10.1039/d3dt03125j

data_7714856
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -89.00  14.00   0.50    0.50    --    0.00 -38.00  60.00  206
  2  \w    -20.00   8.00   0.50    0.50    --    0.00  57.00 150.00   56
  3  \w     56.00  82.00   0.50    0.50    --    0.00  57.00 150.00   52
  4  \w     -9.00  18.00   0.50    0.50    --    0.00  77.00  90.00   54
  5  \w    -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 \w-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/[\s^2^(Fo^2^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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'
_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)
;
_shelx_res_checksum              50787
_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