Tris(3-methylanilinium) pentachloridoantimonate(III) chloride
Liu, Ming-Liang; Acta Crystallographica Section E 67 (2011) m1812–; doi:10.1107/S1600536811049087

data_2233024
_publ_section_title
;
 Tris(3-methylanilinium) pentachloridoantimonate(III) chloride
;
_journal_coeditor_code           XU5391
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1812
_journal_paper_doi               10.1107/S1600536811049087
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H10 N)3 [Sb Cl5] Cl'
_chemical_formula_moiety         '3(C7 H10 N +), Cl5 Sb 2-, Cl -'
_chemical_formula_sum            'C21 H30 Cl6 N3 Sb'
_chemical_formula_weight         658.93
_chemical_name_systematic
;
Tris(3-methylanilinium) pentachloridoantimonate(III) 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                 122.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.171(3)
_cell_length_b                   9.4065(19)
_cell_length_c                   20.958(8)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.07
_cell_volume                     2859.4(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0238P)^2^+3.2828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                3776
_reflns_number_total             5029
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5391.cif
_cod_data_source_block           I
_cod_original_cell_volume        2859.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233024
_cod_database_fobs_code          2233024