Polysulfonylamines. LXXXVII. Bis(benzenesulfonamido) Sulfone–Dichloromethane (1/0.5)
Hiemisch, Oliver; Henschel, Dagmar; Blaschette, Armand; Jones, Peter G.; Acta Crystallographica Section C 53 (1997) 1429–1432; doi:10.1107/S010827019700704X

data_2006581
_publ_section_title
;
 Polysulfonylamines. LXXXVII. Bis(benzenesulfonamido)
 Sulfone--Dichloromethane (1/0.5)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1432
_journal_paper_doi               10.1107/S010827019700704X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H12 N2 O6 S3, 0.5C H2 Cl2'
_chemical_formula_sum            'C12.5 H13 Cl N2 O6 S3'
_chemical_formula_weight         418.88
_chemical_name_systematic
;
  N,N'-Di(benzenesulfonyl)sulfamide Dichloromethane Solvate (1/0.5)
;
_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                106.666(10)
_cell_angle_beta                 100.155(8)
_cell_angle_gamma                103.946(10)
_cell_formula_units_Z            4
_cell_length_a                   11.6191(14)
_cell_length_b                   12.576(2)
_cell_length_c                   13.474(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1765.6(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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_limit_l_min       -16
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_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
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_refine_ls_shift/esd_max         -0.103
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .0833
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1336.cif
_cod_data_source_block           batmenle
_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 (24 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 (24
times).

'_geom_angle_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 (40 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0490P)^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^)+(0.0490P)^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        1765.7(4)
_cod_original_formula_sum        'C12.50 H13 Cl N2 O6 S3'
_cod_database_code               2006581