Bis(tetra-<i>n</i>-butylammonium) tetrabromocadmate(II) toluene disolvate
Kropidłowska, Anna; Chojnacki, Jarosław; Becker, Barbara; Acta Crystallographica Section E 62 (2006) m457–m459; doi:10.1107/S1600536806003916

data_2208255
_publ_section_title
;
 Bis(tetra-<i>n</i>-butylammonium) tetrabromocadmate(II) toluene
 disolvate
;
_journal_coeditor_code           BR6225
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m457
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536806003916
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C16 H36 N)2 [Cd Br4], 2C7 H8'
_chemical_formula_moiety         '2C16 H36 N +, Br4 Cd 2-, 2C7 H8'
_chemical_formula_sum            'C46 H88 Br4 Cd N2'
_chemical_formula_weight         1101.22
_chemical_name_systematic
;
Bis(tetra-n-butylammonium) tetrabromocadmate(II) toluene disolvate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1535(9)
_cell_length_b                   15.1535(9)
_cell_length_c                   23.3816(18)
_cell_measurement_reflns_used    13314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.565
_cell_measurement_theta_min      2.8197
_cell_volume                     5369.1(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005).
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005).
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;goniometer: KUMA KM4, detector: Sapphire-2 CCD, Oxford Diffraction
Ltd
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18127
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  0.47617
_exptl_absorpt_correction_T_min  0.40268
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2005) based on Clark & Reid
(1998)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.19747
_exptl_crystal_size_mid          0.15692
_exptl_crystal_size_min          0.11376
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.718
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+17.459P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3769
_reflns_number_total             3926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6225.cif
_cod_data_source_block           I
_cod_database_code               2208255