Vinyl sulfones
Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn; Acta Crystallographica Section C 64 (2008) o132–o136; doi:10.1107/S0108270108002692

data_2016519
_publ_section_title
;
 Vinyl sulfones
;
_journal_coeditor_code           SK3201
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o132
_journal_page_last               o136
_journal_paper_doi               10.1107/S0108270108002692
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H16 O4 S2'
_chemical_formula_moiety         'C17 H16 O4 S2'
_chemical_formula_sum            'C17 H16 O4 S2'
_chemical_formula_weight         348.42
_chemical_name_systematic
;
bis(trans-2-phenylethenylsulfonyl)methane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7551(6)
_cell_length_b                   11.9609(5)
_cell_length_c                   8.6212(3)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.66
_cell_volume                     1578.21(11)
_computing_cell_refinement       'SAINT (Version 7.16b; Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Version 7.16b; Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Version 5.1; Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0186
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.24
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_refine_ls_R_factor_all          0.0376
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.1605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3201.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1578.21(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016519
_cod_database_fobs_code          2016519