Bis(tetraphenylphosphonium) tris[<i>N</i>-(methylsulfonyl)dithiocarbimato(2{-})-κ^2^<i>S</i>,<i>S</i>']stannate(IV)
Barolli, João P.; Oliveira, Marcelo R. L.; Corrêa, Rodrigo S.; Ellena, Javier; Acta Crystallographica Section E 65 (2009) m1154–m1155; doi:10.1107/S1600536809034114

data_2223268
_publ_section_title
;Bis(tetraphenylphosphonium)
 tris[<i>N</i>-(methylsulfonyl)dithiocarbimato(2{-})-\k^2^<i>S</i>,<i>S</i>']stannate(IV)
;
_journal_coeditor_code           BG2277
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1154
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536809034114
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C24 H20 P)2 [Sn (C2 H3 N O2 S3)3]'
_chemical_formula_moiety         '2(C24 H20 P +), C6 H9 N3 O6 S9 Sn 2-'
_chemical_formula_sum            'C54 H49 N3 O6 P2 S9 Sn'
_chemical_formula_weight         1305.13
_chemical_name_systematic
;Bis(tetraphenylphosphonium)
 tris[<i>N</i>-(methylsulfonyl)dithiocarbimato(2-)-
\k^2^<i>S</i>,<i>S</i>']stannate(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.3550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5563(3)
_cell_length_b                   13.6096(2)
_cell_length_c                   23.3203(3)
_cell_measurement_reflns_used    37024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     5887.75(15)
_computing_cell_refinement       'Please supply'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17695
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+7.2513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                4871
_reflns_number_total             5178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2277.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H49 N3 O6 P2 S9 Sn1'
_cod_database_code               2223268
_cod_database_fobs_code          2223268