The copper(II) complexes di-μ-bromo-bis{[2,6-bis(pyrazol-1-yl)pyridine]perchloratocopper(II)} and [2,6-bis(pyrazol-1-yl)pyridine]dibromocopper(II)
Chakrabarty, Surajit; Poddar, Raj. K.; Poulsen, Rasmus D.; Thompson, Amber L.; Howard, Judith A. K.; Acta Crystallographica Section C 60 (2004) m628–m630; doi:10.1107/S0108270104026459

data_2014467
_publ_section_title
;
 The copper(II) complexes
 di-\m-bromo-bis{[2,6-bis(pyrazol-1-yl)pyridine]perchloratocopper(II)}
 and [2,6-bis(pyrazol-1-yl)pyridine]dibromocopper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m628
_journal_page_last               m630
_journal_paper_doi               10.1107/S0108270104026459
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 Br2 (Cl O4)2 (C11 H9 N5)2]'
_chemical_formula_moiety         'C22 H18 Br2 Cl2 Cu2 N10 O8'
_chemical_formula_sum            'C22 H18 Br2 Cl2 Cu2 N10 O8'
_chemical_formula_weight         908.26
_chemical_name_systematic
;
di-\m-bromo-bis{[2,6-bis(pyrazol-1-yl-\kN^2^)pyridine-\kN](perchlorato-
\kO)copper(II)}
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8033(2)
_cell_length_b                   15.1425(5)
_cell_length_c                   12.7301(3)
_cell_measurement_reflns_used    10240
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      1.81
_cell_volume                     1443.71(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56664
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.493
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tube
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0464P)^2^+3.2337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                6041
_reflns_number_total             9732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1771.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014467
_cod_database_fobs_code          2014467