Crystal structure of the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate
Dordević, Tamara; Gerger, Sabrina; Karanović, Ljiljana; Acta Crystallographica Section E 72 (2016) 1013–1016; doi:10.1107/S2056989016009919

data_2241749
_publ_section_title
;
 Crystal structure of the tetragonal polymorph of
 bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate
;
_journal_coeditor_code           WM5286
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1013
_journal_page_last               1016
_journal_paper_doi               10.1107/S2056989016009919
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C6 H11 N2)2 [Cd Br4]-'
_chemical_formula_moiety         '2(C6 H11 N2 +), Br4 Cd 2-'
_chemical_formula_sum            'C12 H22 Br4 Cd N4'
_chemical_formula_weight         654.38
_chemical_name_systematic
;
Bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.691(2)
_cell_length_b                   14.691(2)
_cell_length_c                   20.075(4)
_cell_measurement_reflns_used    18051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.40
_cell_measurement_theta_min      5.64
_cell_volume                     4332.7(12)
_computing_cell_refinement
;
X-AREA (Stoe, 2013)
;
_computing_data_collection
;
X-AREA (Stoe, 2013)
;
_computing_data_reduction
;
X-RED (Stoe, 2013)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al</i>., 1999)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe StadiVari with pixel array detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34206
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    8.385
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.3661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>X-AREA</i> and <i>X-RED</i>; Stoe, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaf-like
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.859
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2046
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5286sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4332.8(12)
_cod_database_code               2241749
_cod_database_fobs_code 2241749