Hexakis(4-acetylpyridinium) octadecachloridotetraantimonate(III)
Fu, Xue-qun; Acta Crystallographica Section E 66 (2010) m736–; doi:10.1107/S160053681002057X

data_2226458
_publ_section_title
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 Hexakis(4-acetylpyridinium) octadecachloridotetraantimonate(III)
;
_journal_coeditor_code           HB5440
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m736
_journal_paper_doi               10.1107/S160053681002057X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C7 H8 N O)3 [Sb2 Cl9]'
_chemical_formula_moiety         '3(C7 H8 N O +), Sb2 Cl9 3-'
_chemical_formula_sum            'C21 H24 Cl9 N3 O3 Sb2'
_chemical_formula_weight         928.98
_chemical_name_systematic
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Hexakis(4-acetylpyridinium) octadecachloridotetraantimonate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.29(3)
_cell_angle_beta                 98.00(3)
_cell_angle_gamma                107.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0589(18)
_cell_length_b                   13.838(3)
_cell_length_c                   15.128(3)
_cell_measurement_reflns_used    8056
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      3.09
_cell_volume                     1664.1(8)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17638
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0307P)^2^+0.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6371
_reflns_number_total             7613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5440.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H48 Cl18 N6 O6 Sb4'
_cod_original_formula_weight         1857.96
_cod_original_formula_moiety         '6(C7 H8 N O +), Sb4 Cl18 6-'
_cod_original_formula_iupac          '(C7 H8 N O)6 [Sb4 Cl18]'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1664.1(6)
_cod_database_code               2226458
_cod_database_fobs_code          2226458