2-Nitrobenzenesulfenyl Thiocyanate
Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 51 (1995) 2651–2652; doi:10.1107/S0108270195009474

data_2004224
_publ_section_title
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 2-Nitrobenzenesulfenyl Thiocyanate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2651
_journal_page_last               2652
_journal_paper_doi               10.1107/S0108270195009474
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H4 N2 O2 S2'
_chemical_formula_weight         212.25
_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                94.28(15)
_cell_angle_beta                 109.45(19)
_cell_angle_gamma                105.67(13)
_cell_formula_units_Z            2
_cell_length_a                   7.774(16)
_cell_length_b                   7.973(12)
_cell_length_c                   8.053(17)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     445.7(17)
_computing_cell_refinement       'Nicolet P3'
_computing_data_collection       'Nicolet P3 Software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  'XPUB (Low, 1980)'
_computing_structure_refinement  'SHELXS76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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  0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1560
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    'H atoms riding with common group U'
_refine_ls_number_parameters     119
_refine_ls_number_reflns         781
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.002568F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          781
_reflns_number_total             1297
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cf1016.cif
_cod_data_source_block           cf1016a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.002568F^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)+0.002568F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        445(2)
_cod_database_code               2004224