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_2007966
_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+) , Sb 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                   8.541(2)
_cell_length_b                   11.873(2)
_cell_length_c                   14.830(3)
_cell_measurement_reflns_used    'post-refinement on all data'
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3
_cell_volume                     1503.9(5)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'DIP 2000'
_diffrn_measurement_method
'Oscillation method; 40 frames with 10\% oscillation and 1\% overlap'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3140
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.455
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_method     SHELX97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.8001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                1420
_reflns_number_total             1622
_reflns_threshold_expression     'I >2\s (I)'
_cod_data_source_file            ka1283.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.8001P] 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^)+(0.0000P)^2^+3.8001P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007966