Bromotetrakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) bromide
Hossaini Sadr, Moayad; Zare, Davood; Lewis, William; Wikaira, Jan; Robinson, Ward T.; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1324–m1326; doi:10.1107/S1600536804019609

data_2204143
_publ_section_title
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 Bromotetrakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II) bromide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1324
_journal_page_last               m1326
_journal_paper_doi               10.1107/S1600536804019609
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Br (C3 H4 N2)4] Br'
_chemical_formula_moiety         'C12 H16 Br1 Cu N8 +, Br -'
_chemical_formula_sum            'C12 H16 Br2 Cu N8'
_chemical_formula_weight         495.69
_chemical_name_systematic
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Bromotetrakis(1H-imidazole-\kN^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
_cell_angle_beta                 90.0520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9625(3)
_cell_length_b                   13.2140(5)
_cell_length_c                   13.9889(5)
_cell_measurement_reflns_used    7789
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.7
_cell_volume                     1656.71(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens P4/CCD area-detector'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14285
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.304
_refine_diff_density_min         -2.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0534
_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^)+(0.1271P)^2^+5.3184P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                3081
_reflns_number_total             3343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6419.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1656.70(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204143