Bis(5-chloro-2-nitrophenyl) Disulfide
Garcia, J. G.; Haydar, S. N.; Krapcho, A. P.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 2333–2335; doi:10.1107/S0108270195008055

data_2004099
_publ_section_title
;
 Bis(5-chloro-2-nitrophenyl) Disulfide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2333
_journal_page_last               2335
_journal_paper_doi               10.1107/S0108270195008055
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H6 Cl2 N2 O4 S2'
_chemical_formula_sum            'C12 H6 Cl2 N2 O4 S2'
_chemical_formula_weight         377.23
_chemical_name_systematic        bis-(5-chloro-2-nitrophenyl)-disulphide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 91.89(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5304(6)
_cell_length_b                   12.2492(5)
_cell_length_c                   10.2645(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1448.95(13)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN CIF IN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2943
_diffrn_reflns_theta_max         32.96
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9497
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            golden_yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       fragment
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.2810
_refine_diff_density_min         -0.2608
_refine_ls_extinction_coef       0.13E-5(2)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.173
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2056
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0004 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2056
_reflns_number_total             2728
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1145.cif
_cod_data_source_block           Disulfide
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

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 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0004 Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0004 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1448.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004099