1,4-Dimethylpyridinium bis(2-oxo-1,3-dithiole-4,5-dithiolato)diphenylantimonate(V)
Chohan, Zahid H.; Comerlato, Nadia M.; Howie, R. Alan; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section E 59 (2003) m1006–m1009; doi:10.1107/S1600536803022190

data_2202620
_publ_section_title
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 1,4-Dimethylpyridinium
 bis(2-oxo-1,3-dithiole-4,5-dithiolato)diphenylantimonate(V)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1006
_journal_page_last               m1009
_journal_paper_doi               10.1107/S1600536803022190
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C7 H10 N) [Sb (C6 H5)2 (C3 O S4)2]'
_chemical_formula_moiety         'C7 H10 N + , C18 H10 O2 S8 Sb -'
_chemical_formula_sum            'C25 H20 N O2 S8 Sb'
_chemical_formula_weight         744.65
_chemical_name_systematic
;
1,4-Dimethylpyridinium
bis(2-oxo-1,3-dithiole-4,5-dithiolato)diphenylantimonate(1-)
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.0630(10)
_cell_angle_beta                 112.1260(10)
_cell_angle_gamma                108.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7513(5)
_cell_length_b                   12.0130(6)
_cell_length_c                   13.5273(6)
_cell_measurement_reflns_used    4647
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.19
_cell_volume                     1502.53(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15605
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.038
_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^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                6570
_reflns_number_total             10417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6098.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2202620
_cod_database_fobs_code          2202620