3,3-Dimethyl-1,1-(propane-1,3-diyl)diimidazol-1-ium tetrabromidocadmate(II)
Zhuang, Ling-hua; Zheng, Chun-ling; Wang, Chang-sheng; Yuan, Ai-lin; Wang, Guo-wei; Acta Crystallographica Section E 66 (2010) m1080–m1081; doi:10.1107/S1600536810031211

data_2227376
_publ_section_title
;
 3,3-Dimethyl-1,1-(propane-1,3-diyl)diimidazol-1-ium
 tetrabromidocadmate(II)
;
_journal_coeditor_code           DN2593
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1080
_journal_page_last               m1081
_journal_paper_doi               10.1107/S1600536810031211
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C11 H18 N4) [Cd Br4]'
_chemical_formula_moiety         'C11 H18 N4 2+, Br4 Cd 2-'
_chemical_formula_sum            'C11 H18 Br4 Cd N4'
_chemical_formula_weight         638.33
_chemical_name_systematic
;
3,3-Dimethyl-1,1-(propane-1,3-diyl)diimidazol-1-ium
tetrabromidocadmate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5050(17)
_cell_length_b                   15.876(3)
_cell_length_c                   13.836(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1857.7(7)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3383
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.775
_exptl_absorpt_correction_T_max  0.4415
_exptl_absorpt_correction_T_min  0.2453
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1874
_reflns_number_total             3383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2593.cif
_cod_data_source_block           I
_cod_original_cell_volume        1857.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227376
_cod_database_fobs_code          2227376