(μ-4-Bromo-3,5-dimethylpyrazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)-μ-chlorido-bis[bis(4-bromo-3,5-dimethylpyrazole-κ<i>N</i>^2^)chloridocopper(II)] acetonitrile monosolvate
Wei, Wei; Xu, Yanhui; Acta Crystallographica Section E 68 (2012) m557–; doi:10.1107/S160053681201402X

data_2234721
_publ_section_title
;
 (\m-4-Bromo-3,5-dimethylpyrazolato-\k^2^<i>N</i>^1^:<i>N</i>^2^)-\m-chlorido-bis[bis(4-bromo-3,5-dimethylpyrazole-\k<i>N</i>^2^)chloridocopper(II)]
 acetonitrile monosolvate
;
_journal_coeditor_code           LH5445
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m557
_journal_paper_doi               10.1107/S160053681201402X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C5 H6 Br N2) Cl3 (C5 H7 Br N2)4], C H4 N'
_chemical_formula_moiety         'C25 H34 Br5 Cl3 Cu2 N10, C2 H3 N'
_chemical_formula_sum            'C27 H37 Br5 Cl3 Cu2 N11'
_chemical_formula_weight         1148.66
_chemical_name_systematic
;
(\m-4-Bromo-3,5-dimethylpyrazolato-\k^2^<i>N</i>^1^:<i>N</i>^2^)-\m-chlorido-
bis[bis(4-bromo-3,5-dimethylpyrazole-\k<i>N</i>^2^)chloridocopper(II)]
acetonitrile monosolvate
;
_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                 108.048(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.282(2)
_cell_length_b                   15.849(4)
_cell_length_c                   14.711(4)
_cell_measurement_reflns_used    1336
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.6314
_cell_volume                     2057.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    6.119
_exptl_absorpt_correction_T_max  0.2919
_exptl_absorpt_correction_T_min  0.2351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details 'Flack (1983), 3105 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0021P)^2^+0.0000sin\q/\l]
where P = 0.00000Fo^2^ + 1.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                6098
_reflns_number_total             6853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5445.cif
_cod_data_source_block           I
_cod_original_cell_volume        2057.5(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234721
_cod_database_fobs_code          2234721