Effect of chalcogen bond on the packing and coordination geometry in hybrid organic-inorganic Cu(II) networks.
Parisi, Emmanuele; CARELLA, Antonio; Borbone, Fabio; Gentile, Francesco Silvio; Centore, Roberto; Chiarella, Fabio; CrystEngComm  (2022) –; doi:10.1039/D2CE00069E

data_7244587
_publ_section_title
;
 Effect of chalcogen bond on the packing and coordination geometry in
 hybrid organic-inorganic Cu(II) networks.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00069E
_journal_year                    2022
_chemical_formula_moiety         'C6 H4 Br2 Cu N2 S'
_chemical_formula_sum            'C6 H4 Br2 Cu N2 S'
_chemical_formula_weight         359.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.897(3)
_cell_length_b                   12.568(6)
_cell_length_c                   9.030(4)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.652
_cell_measurement_theta_min      2.873
_cell_volume                     438.7(4)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg <i>et al.</i>, 2000)
;
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_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and 
Mercury (Macrae <i>et al.</i>, 2006)
;
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_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on \k-goniostat
;
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2609
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.793
_exptl_absorpt_coefficient_mu    11.774
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 <i>SADABS</i> (Bruker, 2001)
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             338
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol/chloroform'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0439P)^2^+8.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                920
_reflns_number_total             1024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00069e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7244587
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              68013