(Methanol-κ<i>O</i>)(2-methyl-3,5-dinitrobenzoato-κ<i>O</i>)triphenyltin(IV)
Danish, Muhammad; Ghafoor, Sabiha; Ahmad, Nazir; Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m519–; doi:10.1107/S1600536811011184

data_2230065
_publ_section_title
;
 (Methanol-\k<i>O</i>)(2-methyl-3,5-dinitrobenzoato-\k<i>O</i>)triphenyltin(IV)
;
_journal_coeditor_code           LH5223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m519
_journal_paper_doi               10.1107/S1600536811011184
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H5)3 (C8 H5 N2 O6) (C H4 O)]'
_chemical_formula_moiety         'C27 H24 N2 O7 Sn'
_chemical_formula_sum            'C27 H24 N2 O7 Sn'
_chemical_formula_weight         607.17
_chemical_name_systematic
;
(Methanol-\k<i>O</i>)(2-methyl-3,5-dinitrobenzoato-\k<i>O</i>)triphenyltin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0597(16)
_cell_length_b                   20.094(4)
_cell_length_c                   16.022(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     2583.7(9)
_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 0.989
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Kuma KM4 four-circle diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        7.53
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.92947
_exptl_absorpt_correction_T_min  0.84234
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+3.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                3440
_reflns_number_total             6141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5223.cif
_cod_data_source_block           I
_cod_original_cell_volume        2583.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230065
_cod_database_fobs_code          2230065