CuBr<sub>2</sub> complexes with 3,5-disubstituted pyridine ligands.
Landee, Christopher P.; Dickie, Diane A.; Turnbull, Mark M.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 243–247; doi:10.1107/S2056989025001343

data_2023412
_publ_section_title
;
 CuBr<sub>2</sub> complexes with 3,5-disubstituted pyridine ligands.
;
_journal_coeditor_code           WM5752
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              243
_journal_page_last               247
_journal_paper_doi               10.1107/S2056989025001343
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cu Br2 (C5 H3 Cl2 N)2]'
_chemical_formula_moiety         'C10 H6 Br2 Cl4 Cu N2'
_chemical_formula_sum            'C10 H6 Br2 Cl4 Cu N2'
_chemical_formula_weight         519.33
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(3,5-dichloropyridine)copper(II)]-di-\m-bromido]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 91.453(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.86683(17)
_cell_length_b                   14.1943(6)
_cell_length_c                   13.7347(6)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.6232
_cell_measurement_theta_min      3.1108
_cell_volume                     753.61(6)
_computing_cell_refinement
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8288
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.792
_diffrn_reflns_theta_min         4.480
_exptl_absorpt_coefficient_mu    14.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent Technologies, 2011
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0663P)^2^+1.7392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1406
_reflns_number_total             1513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5752.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2023412--2023413.cif.'
_cod_original_cell_volume        753.62(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023412
_shelx_hkl_checksum              46337
_shelx_res_checksum              4749