(Dimethyl sulfoxide-κ<i>O</i>)trimethyl(2-methyl-3,5-dinitrobenzoato-κ<i>O</i>^1^)tin(IV)
Danish, Muhammed; Ghafoor, Sabiha; Ahmad, Nazir; Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m923–; doi:10.1107/S1600536811022240

data_2230781
_publ_section_title
;
 (Dimethyl
 sulfoxide-\k<i>O</i>)trimethyl(2-methyl-3,5-dinitrobenzoato-\k<i>O</i>^1^)tin(IV)
;
_journal_coeditor_code           LH5258
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m923
_journal_paper_doi               10.1107/S1600536811022240
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C H3)3 (C7 H5 N2 O6) (C2 H6 O S)]'
_chemical_formula_moiety         'C13 H20 N2 O7 S Sn'
_chemical_formula_sum            'C13 H20 N2 O7 S Sn'
_chemical_formula_weight         467.06
_chemical_name_systematic
;
(Dimethyl sulfoxide-\k<i>O</i>)trimethyl(2-methyl-
3,5-dinitrobenzoato-\k<i>O</i>^1^)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6180(19)
_cell_length_b                   12.971(3)
_cell_length_c                   15.612(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1897.9(7)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'Profile data from \w/2\q'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4755
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.88983
_exptl_absorpt_correction_T_min  0.75264
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0947P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2464
_reflns_number_total             4500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230781
_cod_database_fobs_code          2230781