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_2023413
_publ_section_title
;
 CuBr<sub>2</sub> complexes with 3,5-disubstituted pyridine ligands.
;
_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 (C7 H9 N)2]'
_chemical_formula_moiety         'C14 H18 Br2 Cu N2'
_chemical_formula_sum            'C14 H18 Br2 Cu N2'
_chemical_formula_weight         437.66
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(3,5-dimethylpyridine)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                 93.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9901(2)
_cell_length_b                   14.2902(9)
_cell_length_c                   13.8338(8)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.85
_cell_volume                     787.20(8)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.851
_exptl_absorpt_coefficient_mu    6.451
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0241P)^2^+1.7185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3425
_reflns_number_total             3775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5752.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2023412--2023413.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023413
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.850
_shelx_hkl_checksum              81632
_shelx_res_checksum              47941