Bromidotetrakis(2-isopropyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) bromide
Godlewska, Sylwia; Socha, Joanna; Baranowska, Katarzyna; Dołega, Anna; Acta Crystallographica Section E 67 (2011) m1338–; doi:10.1107/S1600536811035215

data_2232000
_publ_section_title
;
 Bromidotetrakis(2-isopropyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 bromide
;
_journal_coeditor_code           NG5221
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1338
_journal_paper_doi               10.1107/S1600536811035215
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Br (C6 H10 N2)4] Br'
_chemical_formula_moiety         'C24 H40 Br1 Cu N8 +, Br -'
_chemical_formula_sum            'C24 H40 Br2 Cu N8'
_chemical_formula_weight         664
_chemical_name_systematic
;
Bromidotetrakis(2-isopropyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
bromide
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 121.552(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7094(7)
_cell_length_b                   19.9917(6)
_cell_length_c                   16.7885(19)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.0049
_cell_measurement_theta_min      2.4814
_cell_volume                     3063.0(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11133
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4597
_reflns_number_total             5710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5221.cif
_cod_data_source_block           I
_cod_original_cell_volume        3063.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232000
_cod_database_fobs_code          2232000