Polysulfonylamines. C. Bis(4-nitrobenzenesulfonyl)amine Monohydrate
Moers, Oliver; Jones, Peter G.; Blaschette, Armand; Acta Crystallographica Section C 54 (1998) 504–507; doi:10.1107/S0108270197016314

data_2007170
_publ_section_title
;
 Polysulfonylamines. C. Bis(4-nitrobenzenesulfonyl)amine Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               507
_journal_paper_doi               10.1107/S0108270197016314
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C12 H9 N3 O8 S2 , H2 O1'
_chemical_formula_sum            'C12 H11 N3 O9 S2'
_chemical_formula_weight         405.36
_chemical_name_systematic
;
 Di(4-nitrobenzenesulfonyl)amine Monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.558(4)
_cell_length_b                   5.4771(15)
_cell_length_c                   23.207(5)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1596.2(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS (Fait, 1991)'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_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       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack  (1983) parameter = 0.36(7)'
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    H_atoms:_see_below
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_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_obs          .0323
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_obs         .0724
_reflns_number_observed          2495
_reflns_number_total             2821
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1400.cif
_cod_data_source_block           dolan
_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^)+(0.0403P)^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^)+(0.0403P)^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        1596.2(7)
_cod_database_code               2007170