(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_2012840
_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 O4 S)]'
_chemical_formula_moiety         'C25 H21 N O4 S Sn'
_chemical_formula_sum            'C25 H21 N O4 S Sn'
_chemical_formula_weight         550.18
_chemical_name_systematic
;
(4-nitrophenylsulfonylmethyl)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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.0264(19)
_cell_angle_beta                 89.4798(19)
_cell_angle_gamma                72.5146(17)
_cell_formula_units_Z            2
_cell_length_a                   6.8715(4)
_cell_length_b                   9.9680(5)
_cell_length_c                   17.6403(10)
_cell_measurement_reflns_used    10598
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.34
_cell_volume                     1137.42(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_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    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.011
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10598
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.5422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.046
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                5061
_reflns_number_total             5261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1559.cif
_cod_data_source_block           II
_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               2012840
_cod_database_fobs_code          2012840