[4-Chloro-3-(2-nitrophenylthio)butyl]triphenylstannane
Aupers, J. H.; Wardell, J. L.; Acta Crystallographica Section C 51 (1995) 2559–2561; doi:10.1107/S0108270195008110

data_2004288
_publ_section_title
;
 [4-Chloro-3-(2-nitrophenylthio)butyl]triphenylstannane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2559
_journal_page_last               2561
_journal_paper_doi               10.1107/S0108270195008110
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H26 Cl1 N1 O2 S Sn1'
_chemical_formula_structural     'C28 H26 Cl1 N1 O2 S1 Sn1'
_chemical_formula_sum            'C28 H26 Cl N O2 S Sn'
_chemical_formula_weight         594.72
_chemical_melting_point          354.6(5)
_chemical_name_systematic
;
[4-chloro-3-(2-nitrophenylthio)butyl]triphenylstannane
;
_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_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.0
_cell_angle_beta                 92.78(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.382(6)
_cell_length_b                   10.160(3)
_cell_length_c                   11.265(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.86
_cell_measurement_theta_min      13.03
_cell_volume                     2673.0(16)
_computing_data_collection       'CAD-4 Software (Frenz, 1983)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'CAMERON (Pearce, Watkin & Prout, 1992)'
_computing_publication_material  CRYSTALS/PC
_computing_structure_refinement  'CRYSTALS/PC (Watkin et al., 1985)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    'not known, data lost'
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4720
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   'empirical via \y scans (Frenz, 1983)'
_exptl_absorpt_process_details
'\y scan, 4 reflections, (Enraf-Nonius, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_Flack   0
_refine_ls_abs_structure_Rogers  1.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.934
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2680
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weights: five-term Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2680
_reflns_number_total             4197
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            mu1188.cif
_cod_data_source_block           aber2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '81-82\% C' was changed to '354.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2673(2)
_cod_original_sg_symbol_H-M      'P  21/c'
_cod_original_formula_sum        'C28 H26 Cl1 N1 O2 S1 Sn1'
_cod_database_code               2004288