Crystal structure of bis(N-ethyl-N'-methylimidazolium) tetrabromozinc(II), (C6H11N2)2[ZnBr4]
Wei-Wei Zhou; Wang Zhao; Ming-Jun Song; Xia Bao; Feng-Wu Wang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 801–; doi:

data_8102879
_publ_section_title
;
 Crystal structure of bis(N-ethyl-N'-methylimidazolium)
 tetrabromozinc(II), (C6H11N2)2[ZnBr4]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              801
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C12 H22 Br4 N4 Zn'
_chemical_formula_sum            'C12 H22 Br4 N4 O0 Zn'
_chemical_formula_weight         607.35
_chemical_name_common            'C12 H22 Br4 N4 Zn'
_chemical_name_systematic        'C12 H22 Br4 N4 Zn'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-10-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4430(13)
_cell_length_b                   14.4430(13)
_cell_length_c                   19.959(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4163.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15010
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    8.856
_exptl_absorpt_correction_T_max  0.1190
_exptl_absorpt_correction_T_min  0.1150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.148
_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     95
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+19.0756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                1328
_reflns_number_total             1896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3245.cff
_cod_data_source_block           88
_cod_original_cell_volume        4163.5(9)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               8102879