Crystal structure of the two-dimensional coordination polymer poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]
Knorr, Michael; Viau, Lydie; Rousselin, Yoann; Kubicki, Marek M.; Acta Crystallographica Section E 77 (2021) 744–748; doi:10.1107/S2056989021006460

data_2243856
_publ_section_title
;
 Crystal structure of the two-dimensional coordination polymer
 poly[di-\m-bromido-bis(\m-tetrahydrothiophene)dicopper(I)]
;
_journal_coeditor_code           YZ2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              744
_journal_page_last               748
_journal_paper_doi               10.1107/S2056989021006460
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu2 Br2 (C4 H8 S)2]'
_chemical_formula_moiety         'C8 H16 Br2 Cu2 S2'
_chemical_formula_sum            'C8 H16 Br2 Cu2 S2'
_chemical_formula_weight         463.23
_chemical_name_systematic
;
Poly[di-\m-bromido-bis(\m-tetrahydrothiophene)dicopper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                75.804(2)
_cell_angle_beta                 89.845(2)
_cell_angle_gamma                89.594(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8076(3)
_cell_length_b                   9.7078(4)
_cell_length_c                   10.1579(4)
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    115.00(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     650.79(5)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      115.00(10)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.992
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    9.689
_exptl_absorpt_correction_T_max  0.0724
_exptl_absorpt_correction_T_min  0.0240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0333P)^2^+2.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2743
_reflns_number_total             2954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2008sup1.cif
_cod_data_source_block           I
_cod_database_code               2243856
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.444
_shelx_hkl_checksum              56205
_shelx_res_checksum              17857
_cod_database_fobs_code 2243856