Bromido(3,5-dimethylpyrazole-κ<i>N</i>)[hydrotris(3,5-dimethylpyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
Zhang, Xing-Jing; Han, Jing; Wang, Chun-Guang; Xing, Yong-Heng; Acta Crystallographica Section E 63 (2007) m2620–m2621; doi:10.1107/S1600536807046491

data_2215564
_publ_section_title
Bromido(3,5-dimethylpyrazole-\k<i>N</i>)[hydrotris(3,5-dimethylpyrazolyl)borato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
_journal_coeditor_code           IS2205
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2620
_journal_page_last               m2621
_journal_paper_doi               10.1107/S1600536807046491
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Br (C15 H22 B N6) (C5 H8 N2)]'
_chemical_formula_moiety         'C20 H30 B Br Cu N8'
_chemical_formula_sum            'C20 H30 B Br Cu N8'
_chemical_formula_weight         536.78
_chemical_name_systematic
;
Bromido(3,5-dimethylpyrazole-\kN)[hydrotris(3,5-dimethylpyrazolyl)\
borato-\k^3^N,N',N'']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                 107.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.223(4)
_cell_length_b                   7.9231(18)
_cell_length_c                   19.236(4)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.19
_cell_volume                     2501.8(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4917
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3349
_reflns_number_total             4917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2205.cif
_cod_data_source_block           I
_cod_original_cell_volume        2501.7(10)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215564
_cod_database_fobs_code          2215564