Bromidotetrakis(1<i>H</i>-2-ethyl-5-methylimidazole-κ<i>N</i>^3^)copper(II) bromide
Godlewska, Sylwia; Baranowska, Katarzyna; Socha, Joanna; Dołega, Anna; Acta Crystallographica Section E 67 (2011) m1906–; doi:10.1107/S1600536811051117

data_2232748
_publ_section_title
;
 Bromidotetrakis(1<i>H</i>-2-ethyl-5-methylimidazole-\k<i>N</i>^3^)copper(II)
 bromide
;
_journal_coeditor_code           HB6533
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1906
_journal_paper_doi               10.1107/S1600536811051117
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Br (C6 H10 N2)4] Br'
_chemical_formula_moiety         'C24 H40 Br Cu N8 +, Br -'
_chemical_formula_sum            'C24 H40 Br2 Cu N8'
_chemical_formula_weight         664
_chemical_name_systematic
;
Bromidotetrakis(1<i>H</i>-2-ethyl-5-methylimidazole-\k<i>N</i>^3^)copper(II)
bromide
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0961(4)
_cell_length_b                   14.0961(4)
_cell_length_c                   7.5236(4)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.7512
_cell_measurement_theta_min      2.7018
_cell_volume                     1494.94(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_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      294(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 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5099
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    3.43
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2006), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                898
_reflns_number_total             1395
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            hb6533.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2232748
_cod_database_fobs_code          2232748