(4-Nitrophenylsulfanylmethyl)triphenylstannane and (4-nitrophenylsulfonylmethyl)triphenylstannane: <i>R</i>f̱{_2^2}(<i>X</i>) rings (<i>X</i> is 10, 18 or 24) and C—H···π interactions
Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section C 58 (2002) m413–m417; doi:10.1107/S0108270102010375

data_2012839
_publ_section_title
;
 (4-Nitrophenylsulfanylmethyl)triphenylstannane and
 (4-nitrophenylsulfonylmethyl)triphenylstannane:
 <i>R</i>f&#x0331;{_2^2}(<i>X</i>) rings (<i>X</i> is 10, 18 or 24) and
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m413
_journal_page_last               m417
_journal_paper_doi               10.1107/S0108270102010375
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H6 N O2 S)]'
_chemical_formula_moiety         'C25 H21 N O2 S Sn'
_chemical_formula_sum            'C25 H21 N O2 S Sn'
_chemical_formula_weight         518.18
_chemical_name_systematic
;
(4-nitrophenylsulfanylmethyl)triphenylstannane
;
_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                100.3385(8)
_cell_angle_beta                 98.6403(9)
_cell_angle_gamma                103.6969(16)
_cell_formula_units_Z            2
_cell_length_a                   6.64420(10)
_cell_length_b                   10.3070(2)
_cell_length_c                   17.2597(4)
_cell_measurement_reflns_used    12524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1106.51(4)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
;ORTEX in OSCAIL (McArdle, 1994, 2000) and ORTEPIII for Windows (Farrugia,
 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f/\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  0.052
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16551
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                4460
_reflns_number_total             5030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1559.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012839
_cod_database_fobs_code          2012839