Polymorphism in a two-dimensional copper(i) metal‒organic framework with the ligand bis(4-pyridylthio)methane
Gómez-Paz, Olaya; Carballo, Rosa; Lago, Ana B.; Vázquez-López, Ezequiel M.; CrystEngComm 23 (2021) 4658–4666; doi:10.1039/D1CE00461A

data_7243032
_publ_section_title
;
 Polymorphism in a two-dimensional copper(i) metal--organic framework with
 the ligand bis(4-pyridylthio)methane
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4658
_journal_page_last               4666
_journal_paper_doi               10.1039/D1CE00461A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C11 H9 Cl Cu N2 S2'
_chemical_formula_sum            'C11 H9 Cl Cu N2 S2'
_chemical_formula_weight         332.31
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0329(7)
_cell_length_b                   12.4106(6)
_cell_length_c                   14.8895(8)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.27
_cell_volume                     2406.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      276(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0510P)^2^+15.4970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             3003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00461a3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243030--7243032.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243032
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-3
_shelx_res_checksum              46217
_shelx_hkl_checksum              52337