2,2'-Diaminodiphenyl Disulfide Hemihydrate
Kaitner, Branko; Pavlović, Gordana; Acta Crystallographica Section C 53 (1997) 1103–1105; doi:10.1107/S0108270197004435

data_2006371
_publ_section_title
;
 2,2'-Diaminodiphenyl Disulfide Hemihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1103
_journal_page_last               1105
_journal_paper_doi               10.1107/S0108270197004435
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C12 H12 N2 S2, 0.5H2 O'
_chemical_formula_moiety         'C12 H12 N2 S2, 0.5H2 O'
_chemical_formula_sum            'C12 H13 N2 O0.5 S2'
_chemical_formula_weight         257.37
_chemical_name_systematic
;
2,2'-diaminodiphenyl disulfide hemihydrate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.781(5)
_cell_length_b                   5.2920(10)
_cell_length_c                   24.948(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      9.0
_cell_volume                     2479.5(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'NRCVAX ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES (version of January 1994)'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution
'NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Phillips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3086
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.3
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   'semi-empirical \y scan (Stoe & Cie, 1992c)'
_exptl_crystal_colour            ochre
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment
'H atoms riding (C---H 0.95\%A), others from \DF map'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1343
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0015F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          1343
_reflns_number_total             2784
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1091.cif
_cod_data_source_block           DISUL
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'w = 1/[\s^2^(F~o~) +
0.0015F~o~^2^]' 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^(F~o~) + 0.0015F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2479.0(10)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C12 H13 N2 O0.50 S2 '
_cod_database_code               2006371