<i>endo</i>-2-Phenyl-<i>exo</i>-3,4,5-trithiatricyclo[5.2.1.0^2,6^]decane <i>exo</i>-4-oxide
Watson, W. H.; Krawiec, M.; Ghosh, T.; Bartlett, P. D.; Acta Crystallographica Section C 48 (1992) 2092–2094; doi:10.1107/S0108270192007030

data_2000500
_publ_contact_author
;
    William H. Watson
   Department of Chemistry, Texas Christian University,
         Fort Worth,  Texas 76129, USA
;
_publ_section_title
;
 <i>endo</i>-2-Phenyl-<i>exo</i>-3,4,5-trithiatricyclo[5.2.1.0^2,6^]decane
 <i>exo</i>-4-oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2092
_journal_page_last               2094
_journal_paper_doi               10.1107/S0108270192007030
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H14 O S3'
_chemical_formula_weight         282.42
_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'
_audit_creation_method           ' '
_cell_angle_alpha                90
_cell_angle_beta                 93.520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.232(3)
_cell_length_b                   5.9730(10)
_cell_length_c                   14.980(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.46
_cell_measurement_theta_min      11.57
_cell_volume                     1271.0(4)
_computing_cell_refinement       'Syntex  Diffractometer Control'
_computing_data_collection       'Syntex  Diffractometer Control'
_computing_data_reduction        'SHELXTL              '
_computing_publication_material  'SHELXTL             '
_computing_structure_refinement  'SHELXTL         '
_computing_structure_solution    'SHELXTL              '
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'R3M/\m update of Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type
;
MoK\a radiation, graphite monochromator
;
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4103
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        <+-2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       prism
_exptl_crystal_F_000             592.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.35
_refine_ls_extinction_method
;
F~corr~ = F~c~/[1+2.6(2) x 10^-7^F~c~^2^/sin^2^ \q]^1/4^
;
_refine_ls_goodness_of_fit_obs   1.737
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           block-cascade
_refine_ls_number_constraints    0
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0346
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.00014F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0394
_refine_ls_wR_factor_obs         0.0388
_reflns_number_observed          2551
_reflns_number_total             2922
_reflns_observed_criterion       'I >= 3\s(I)'
_cod_data_source_file            hh1012.cif
_cod_data_source_block           hh1012
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F~o~) +
0.00014F~o~^2^]^-1^ ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.00014F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1270.8(3)
_cod_original_sg_symbol_H-M      'P 21/n                 '
_cod_database_code               2000500