Substitutional disorder in the ionic diorganoantimony halide adduct [bromido/chlorido(0.33/0.67)][2-(dimethylaminomethyl)phenyl][2-(dimethylammoniomethyl)phenyl]antimony(III) 0.75-bromide 0.25-chloride
Soran, Albert P.; Bojan, Vilma R.; Acta Crystallographica Section E 66 (2010) m423–m424; doi:10.1107/S1600536810009797

data_2225737
_publ_section_title
;
 Substitutional disorder in the ionic diorganoantimony halide adduct
 [bromido/chlorido(0.33/0.67)][2-(dimethylaminomethyl)phenyl][2-(dimethylammoniomethyl)phenyl]antimony(III)
 0.75-bromide 0.25-chloride
;
_journal_coeditor_code           ZB2001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m424
_journal_paper_doi               10.1107/S1600536810009797
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Sb Br0.33 Cl0.67 (C9 H13 N) (C9 H12 N)]Br0.75 Cl0.25'
_chemical_formula_moiety
'C18 H25 Br0.33 Cl0.67 N2 Sb +, 0.75(Br -), 0.25(Cl -)'
_chemical_formula_sum            'C18 H25 Br1.08 Cl0.92 N2 Sb'
_chemical_formula_weight         510.065
_chemical_name_systematic
;
[bromido/chlorido(0.33/0.67)][2-(dimethylaminomethyl)phenyl][2-
(dimethylammoniomethyl)phenyl]antimony(III) 0.75-bromide 0.25-chloride
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.342(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8159(19)
_cell_length_b                   12.6775(18)
_cell_length_c                   12.5984(17)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.32
_cell_volume                     2128.0(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.5880
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0441P)^2^+3.7580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3298
_reflns_number_total             3745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zb2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H25 Br1.08 Cl0.92 N2 Sb1'
_cod_database_code               2225737
_cod_database_fobs_code          2225737