<i>trans</i>-Dibromidobis(3-methylpyridine-κ<i>N</i>)copper(II)
Awwadi, Firas F.; Acta Crystallographica Section E 69 (2013) m116–; doi:10.1107/S1600536813001414

data_2237363
_publ_section_title
;
 <i>trans</i>-Dibromidobis(3-methylpyridine-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           LR2097
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_paper_doi               10.1107/S1600536813001414
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Br2 (C6 H7 N)2]'
_chemical_formula_moiety         'C12 H14 Br2 Cu N2'
_chemical_formula_sum            'C12 H14 Br2 Cu N2'
_chemical_formula_weight         409.61
_chemical_name_common            (3-picoline)2CuBr2
_chemical_name_systematic
;
<i>trans</i>-Dibromidobis(3-methylpyridine-\k<i>N</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0171(8)
_cell_length_b                   14.105(3)
_cell_length_c                   11.899(2)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.24
_cell_volume                     673.5(2)
_computing_cell_refinement       'SAINT-Plus  (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5995
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.532
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.2651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1283
_reflns_number_total             1536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237363
_cod_database_fobs_code          2237363