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_2014468
_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          '[Cu Br2 (C11 H9 N5)]'
_chemical_formula_moiety         'C11 H9 Br2 Cu1 N5'
_chemical_formula_sum            'C11 H9 Br2 Cu N5'
_chemical_formula_weight         434.58
_chemical_name_systematic
;
dibromo[2,6-bis(pyrazol-1-yl)pyridine]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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0056(2)
_cell_length_b                   7.89400(10)
_cell_length_c                   15.2370(2)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      1.81
_cell_volume                     1320.77(3)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24033
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    7.696
_exptl_absorpt_correction_T_max  0.2492
_exptl_absorpt_correction_T_min  0.2061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tube
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                3978
_reflns_number_total             4675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1771.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H9 Br2 Cu1 N5'
_cod_database_code               2014468
_cod_database_fobs_code          2014468