Two Products of Ring Opening Reactions of an Arylthionitrooxirane
Clegg, W.; Dunbar, J. M.; Elsegood, M. R. J.; Jackson, R. F. W.; Palmer, N. J.; Acta Crystallographica Section C 51 (1995) 1950–1953; doi:10.1107/S0108270195004276

data_2003875
_publ_section_title
;
 Two Products of Ring Opening Reactions of an Arylthionitrooxirane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1950
_journal_page_last               1953
_journal_paper_doi               10.1107/S0108270195004276
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H17 Br O3 S'
_chemical_formula_weight         345.25
_chemical_name_systematic
;
 S-(4''-methylphenyl)(2'R,4R)-2'-bromo-2'-(2,2-dimethyl-1,3-dioxolan-
 4-yl)ethanethiolate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8923(11)
_cell_length_b                   12.836(2)
_cell_length_c                   17.387(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      12.14
_cell_measurement_theta_min      11.11
_cell_volume                     1538.2(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990, 1994)'
_diffrn_ambient_temperature      240(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0476
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -08
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -015
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -020
_diffrn_reflns_number            4066
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  .328
_exptl_absorpt_correction_T_min  .172
_exptl_absorpt_correction_type
'semi-empirical using azimuthal scans using SHELXTL (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .20
_refine_diff_density_max         .307
_refine_diff_density_min         -0.500
_refine_ls_abs_structure_details '\c = -0.001(13) (Flack, 1983)'
_refine_ls_abs_structure_Flack   '\c = -0.001(13)'
_refine_ls_extinction_coef       .0027(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_obs          .0372
_refine_ls_shift/esd_max         .110
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1059
_refine_ls_wR_factor_obs         .0926
_reflns_number_observed          2119
_reflns_number_total             2698
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1008.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2482P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2482P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2003875