<i>N</i>,<i>N</i>'-Ditosyl-<i>p</i>-phenylenediamine Bis(dimethyl sulfoxide), C~20~H~20~N~2~O~4~S~2~.2C~2~H~6~OS
Nagel, N.; Näther, C.; Bock, H.; Acta Crystallographica Section C 51 (1995) 1935–1937; doi:10.1107/S0108270195004884

data_2003906
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Ditosyl-<i>p</i>-phenylenediamine Bis(dimethyl
 sulfoxide), C~20~H~20~N~2~O~4~S~2~.2C~2~H~6~OS
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1935
_journal_page_last               1937
_journal_paper_doi               10.1107/S0108270195004884
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        dimethylsufoxide/water
_chemical_formula_sum            'C24 H32 N2 O6 S4'
_chemical_formula_weight         572.76
_chemical_name_common            N,N'-ditosyl-p-phenylenediamine
_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                89.99(1)
_cell_angle_beta                 83.09(1)
_cell_angle_gamma                82.77(1)
_cell_formula_units_Z            1
_cell_length_a                   6.846(1)
_cell_length_b                   8.076(1)
_cell_length_c                   12.741(2)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      16
_cell_volume                     693.67(17)
_computing_cell_refinement       'XSCANS 2.0'
_computing_data_collection       'XSCANS 2.0 (Siemens, 1992)'
_computing_data_reduction        'XSCANS 2.0'
_computing_molecular_graphics    'XP SHELXTL/PC (heldrick, 1990b)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4 four-circle-diffractometer'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2876
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.326
_refine_ls_extinction_coef       0.064(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.2724P] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0918
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          2509
_reflns_number_total             2876
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1032.cif
_cod_data_source_block           dmso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
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^)+(0.0474P)^2^+0.2724P] where P=(Fo^2^+2F~c~^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^)+(0.0474P)^2^+0.2724P] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        693.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003906