Bromidotetrakis(2-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) bromide
Godlewska, Sylwia; Kelm, Harald; Krüger, Hans-Jörg; Dołega, Anna; Acta Crystallographica Section E 68 (2012) m1529–; doi:10.1107/S1600536812047447

data_2236898
_publ_section_title
;
 Bromidotetrakis(2-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 bromide
;
_journal_coeditor_code           HB6993
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1529
_journal_paper_doi               10.1107/S1600536812047447
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Br (C5 H8 N2)4] Br'
_chemical_formula_moiety         'C20 H32 Br Cu N8 +, Br -'
_chemical_formula_sum            'C20 H32 Br2 Cu N8'
_chemical_formula_weight         607.90
_chemical_name_systematic
;
Bromidotetrakis(2-ethyl-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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1771(2)
_cell_length_b                   19.9230(3)
_cell_length_c                   12.5723(2)
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5876
_cell_measurement_theta_min      3.5127
_cell_volume                     2549.08(8)
_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    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire3, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9229
_diffrn_reflns_theta_full        62.68
_diffrn_reflns_theta_max         62.68
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  0.7858
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'indifferent fragment'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0323P)^2^+1.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                3719
_reflns_number_total             4058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6993.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236898
_cod_database_fobs_code          2236898