Hydrogen-bonded molecular ladders in 1,4-bis(4-chlorophenylsulfonyl)-2,5-dimethylbenzene
Wardell, James L; Low, John N; Glidewell, Christopher; Acta Crystallographica Section C 56 (2000) 862–864; doi:10.1107/S0108270100005928

data_2011126
_publ_section_title
;
 Hydrogen-bonded molecular ladders in
 1,4-bis(4-chlorophenylsulfonyl)-2,5-dimethylbenzene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              862
_journal_page_last               864
_journal_paper_doi               10.1107/S0108270100005928
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H16 Cl2 O4 S2'
_chemical_formula_sum            'C20 H16 Cl2 O4 S2'
_chemical_formula_weight         455.35
_chemical_name_systematic
;
1,4-bis(4-chlorophenylsulfonyl)-2,5-dimethylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.6245(17)
_cell_angle_beta                 93.561(4)
_cell_angle_gamma                92.174(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4859(2)
_cell_length_b                   6.9595(4)
_cell_length_c                   12.5211(7)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.65
_cell_volume                     471.19(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .974
_diffrn_measured_fraction_theta_max .974
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5965
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .592
_exptl_absorpt_correction_T_max  .985
_exptl_absorpt_correction_T_min  .943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             234
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .03
_refine_diff_density_max         .39
_refine_diff_density_min         -.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.1338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                1689
_reflns_number_total             2112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.1338P] 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^)+(0.0411P)^2^+0.1338P] 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        471.18(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011126
_cod_database_fobs_code          2011126