#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004224
loop_
_publ_author_name
'Howie, R. A.'
'Wardell, J. L.'
_publ_section_title
;
 2-Nitrobenzenesulfenyl Thiocyanate
;
_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       'θ/2θ 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/[σ²(F)+0.002568F²]'
_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
;
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 
;
_cod_original_cell_volume        445(2)
_cod_database_code               2004224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .4122(4) .8415(3) .1496(3) .0524(8)
S2 .6223(4) .8107(4) .3704(4) .068(1)
O1 .1709(10) .8862(9) -.1258(9) .072(3)
O2 -.0423(12) .7027(11) -.3606(10) .091(3)
N1 .0865(11) .7359(11) -.2140(10) .051(3)
N2 .4227(15) .7338(12) .6082(12) .081(4)
C1 .3248(14) .4720(11) .0925(13) .051(3)
C2 .2257(16) .3082(13) -.0068(15) .061(4)
C3 .0847(16) .2801(14) -.1690(15) .065(4)
C4 .0383(14) .4224(13) -.2382(13) .055(3)
C5 .1406(12) .5878(11) -.1382(11) .040(3)
C6 .2872(12) .6198(11) .0278(11) .041(3)
C7 .5007(15) .7626(12) .5107(13) .058(4)
H1 .4207 .4858 .2072 ?
H2 .2563 .2092 .0391 ?
H3 .0179 .1631 -.2351 ?
H4 .0612 .4059 -.3512 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C6 S1 S2 103.4(3) yes
O2 N1 O1 123.5(8) yes
C5 N1 O2 118.1(8) yes
C3 C2 C1 122.5(9) yes
C5 C4 C3 117.7(9) yes
C6 C5 N1 120.0(8) yes
C1 C6 S1 123.3(7) yes
C5 C6 C1 116.3(8) yes
C7 S2 S1 101.2(3) yes
C5 N1 O1 118.4(7) yes
C6 C1 C2 120.3(9) yes
C4 C3 C2 119.6(10) yes
C4 C5 N1 116.4(8) yes
C6 C5 C4 123.6(8) yes
C5 C6 S1 120.4(6) yes
N2 C7 S2 178.2(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S2 S1 2.059(3) yes
C7 S2 1.702(12) yes
N1 O2 1.221(9) yes
C7 N2 1.143(12) yes
C6 C1 1.386(11) yes
C4 C3 1.382(14) yes
C6 C5 1.389(11) yes
C6 S1 1.791(8) yes
N1 O1 1.229(9) yes
C5 N1 1.465(11) yes
C2 C1 1.352(13) yes
C3 C2 1.352(14) yes
C5 C4 1.367(12) yes
