<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_2004613
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.860(10)
_cell_angle_beta                 98.970(10)
_cell_angle_gamma                98.810(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4560(10)
_cell_length_b                   7.8080(10)
_cell_length_c                   12.636(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     619.03(16)
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.3467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2436
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'transparent rhomb'
_exptl_crystal_F_000             272
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.504
_refine_ls_extinction_coef       0.084(11)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~/[1+0.001xF~c~^2^\l^3^/sin(2\q)]^1/4^'
_refine_ls_goodness_of_fit_all   0.862
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.1019P)^2^]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1767
_refine_ls_wR_factor_obs         0.1430
_reflns_number_observed          867
_reflns_number_total             2178
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1074.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        619.0(2)
_cod_database_code               2004613