<i>cis</i>,<i>trans</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide, <i>cis</i>,<i>cis</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide and 4,4-Diphenyl-1,3,2-dioxathiolane 2-Oxide
Hellier, D. G.; Motevalli, M.; Acta Crystallographica Section C 52 (1996) 739–743; doi:10.1107/S0108270195012984

data_2004614
_publ_section_title
;
 <i>cis</i>,<i>trans</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide,
 <i>cis</i>,<i>cis</i>-4,5-Diphenyl-1,3,2-dioxathiolane 2-Oxide and
 4,4-Diphenyl-1,3,2-dioxathiolane 2-Oxide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              739
_journal_page_last               743
_journal_paper_doi               10.1107/S0108270195012984
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H12 O3 S'
_chemical_formula_weight         260.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7480(10)
_cell_length_b                   17.697(2)
_cell_length_c                   8.4180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1232.1(3)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        CAD4
_computing_molecular_graphics    'PLUTON (Spek, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2356
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      1.45
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'transparent rhombic'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         0.359
_refine_ls_shift/esd_mean        0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.1000P)^2^]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1284
_refine_ls_wR_factor_obs         0.1203
_reflns_number_observed          1592
_reflns_number_total             2159
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1074.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1232.1(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004614