Bis(<i>tert</i>-butylsulfonyl)ethyne and 1-<i>tert</i>-butylsulfinyl-2-<i>tert</i>-butylsulfonylethyne
Werz, Daniel B.; Ohlbach, Frank; Rominger, Frank; Gleiter, Rolf; Acta Crystallographica Section C 63 (2007) o1–o3; doi:10.1107/S0108270106047834

data_2015723
_publ_section_title
;
 Bis(<i>tert</i>-butylsulfonyl)ethyne and
 1-<i>tert</i>-butylsulfinyl-2-<i>tert</i>-butylsulfonylethyne
;
_journal_coeditor_code           AV3049
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o1
_journal_page_last               o3
_journal_paper_doi               10.1107/S0108270106047834
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H18 O3 S2'
_chemical_formula_moiety         'C10 H18 O3 S2'
_chemical_formula_sum            'C10 H18 O3 S2'
_chemical_formula_weight         250.36
_chemical_name_systematic
;
1-tert-Butylsulfonyl-2-tert-butylsulfinylethyne
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7463(4)
_cell_length_b                   10.7328(8)
_cell_length_c                   10.5299(7)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    200(2)
_cell_volume                     648.98(8)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.798
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0379P)^2^+1.6512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1474
_cod_data_source_file            av3049.cif
_cod_data_source_block           II
_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_sg_symbol_H-M      P21/n
_cod_database_code               2015723
_cod_database_fobs_code          2015723