Bis(2-nitrophenyl) Trisulfide
Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 1533–1534; doi:10.1107/S010827019600073X

data_2004965
_publ_section_title
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 Bis(2-nitrophenyl) Trisulfide
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1533
_journal_page_last               1534
_journal_paper_doi               10.1107/S010827019600073X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H8 N2 O4 S3'
_chemical_formula_weight         340.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.77(6)
_cell_angle_beta                 104.85(6)
_cell_angle_gamma                120.82(6)
_cell_formula_units_Z            2
_cell_length_a                   7.839(7)
_cell_length_b                   8.281(7)
_cell_length_c                   13.113(9)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.7
_cell_volume                     689.9(11)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection
'Nicolet P3 software (Nicolet XRD Corporation, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  'XPUB (Low, 1980)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4052
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2794
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2794
_reflns_number_total             3668
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1050.cif
_cod_data_source_block           cf1050a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        690.0(10)
_cod_database_code               2004965