Bis(4-methoxyphenylsulfonyl)methane: a Three-Dimensional Network Generated by Short C—H···O Hydrogen Bonds
Meehan, Paul R.; Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Acta Crystallographica Section C 53 (1997) 1975–1978; doi:10.1107/S0108270197011566

data_2006839
_publ_section_title
;
 Bis(4-methoxyphenylsulfonyl)methane: a Three-Dimensional Network
 Generated by Short C---H&#x00B7;&#x00B7;&#x00B7;O Hydrogen Bonds
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1975
_journal_page_last               1978
_journal_paper_doi               10.1107/S0108270197011566
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H16 O6 S2 '
_chemical_formula_sum            'C15 H16 O6 S2'
_chemical_formula_weight         356.40
_chemical_name_systematic
;
Bis(4-methoxyphenylsulfonyl)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'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.995(6)
_cell_length_b                   8.0989(8)
_cell_length_c                   19.225(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      9.90
_cell_volume                     3168.3(12)
_computing_cell_refinement       'SET4 and CELDIM CAD-4'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1996a), PLUTON (Spek 1996b)'
_computing_publication_material
'NRCVAX96, SHELXL93  and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER in NRCVAX96'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'no decay, variation 2.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_refine_diff_density_min         -0.238
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_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1038
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2267
_reflns_number_total             3627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1232.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0528P)^2^] 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^)+(0.0528P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3168.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006839