Bis(dimethylammonium) Pentachloroantimonate(III), on the Deformation of the Octahedral Coordination of Sb^III^
Bujak, Maciej; Zaleski, Jacek; Acta Crystallographica Section C 54 (1998) 1773–1777; doi:10.1107/S0108270198008865

data_2007965
_publ_section_title
;
 Bis(dimethylammonium) Pentachloroantimonate(III), on the Deformation
 of the Octahedral Coordination of Sb^III^
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1773
_journal_page_last               1777
_journal_paper_doi               10.1107/S0108270198008865
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C2 H8 N)2 SbCl5'
_chemical_formula_moiety         '2(C2 H8 N 1+) , Sb1 Cl5 2-'
_chemical_formula_sum            'C4 H16 Cl5 N2 Sb'
_chemical_formula_weight         391.19
_chemical_name_systematic
' Dimethylammonium Pentachloroantimonate (III)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.599(2)
_cell_length_b                   11.992(2)
_cell_length_c                   14.844(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     1530.7(6)
_computing_cell_refinement       'Kuma Diffraction Software (Kuma, 1997)'
_computing_data_collection       'Kuma Diffraction Software (Kuma, 1997)'
_computing_data_reduction        'Kuma Diffraction Software (Kuma, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Kuma KM--4'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2918
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        1.036
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      1.684
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0064(4)
_refine_ls_extinction_method     SHELX97
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.1980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1187
_reflns_number_total             1586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1283.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.1980P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.1980P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1530.7(5)
_cod_database_code               2007965