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_7243031
_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_sum            'C11 H10 Cl Cu N2 S2'
_chemical_formula_weight         333.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8383(2)
_cell_length_b                   22.1816(9)
_cell_length_c                   14.0252(6)
_cell_measurement_reflns_used    6685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.90
_cell_volume                     1194.10(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0236
_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/[\s^2^(Fo^2^)+(0.0169P)^2^+1.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1340
_reflns_number_total             1485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00461a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7243030--7243032.cif.'
_cod_database_code               7243031
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2013-3
_shelx_res_checksum              3332
_shelx_hkl_checksum              38781