#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003748.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_2003748
loop_
_publ_author_name
'Yu, W.-T.'
'Fang, Q.'
'Xu, D.'
'Jiang, M.-H.'
'Lei, H.'
_publ_section_title
;
 4,5-Bis(2,4-dinitrophenylthio)-1,3-dithiol-2-one Nitromethane Solvate
 (BNPT-DTO.CH₃NO₂)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1602
_journal_page_last               1604
_journal_paper_doi               10.1107/S0108270195001429
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H9 N5 O11 S4'
_chemical_formula_sum            'C16 H9 N5 O11 S4'
_chemical_formula_weight         575.51
_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                93.75(2)
_cell_angle_beta                 98.00(3)
_cell_angle_gamma                114.38(2)
_cell_formula_units_Z            2
_cell_length_a                   8.582(3)
_cell_length_b                   9.702(2)
_cell_length_c                   15.004(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     1116.3(6)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4336
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.973
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3397
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0466
_reflns_number_observed          3397
_reflns_number_total             4246
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1133.cif
_cod_data_source_block           as1133a
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1116.0(10)
_cod_database_code               2003748
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 1.2680(1) .6734(1) .2733(1) .043(1)
S2 .9181(1) .5441(1) .3207(1) .041(1)
S3 1.3871(1) .4694(1) .3790(1) .038(1)
S4 .9908(1) .3274(1) .4354(1) .041(1)
C1 1.0622(5) .6797(4) .2616(3) .043(2)
C2 1.2196(4) .5230(4) .3386(2) .034(1)
C3 1.0600(4) .4650(4) .3604(2) .034(1)
C4 .8867(4) .1567(4) .3584(2) .035(1)
C5 .8700(5) .1600(4) .2641(2) .041(1)
C6 .7973(5) .0267(4) .2026(3) .044(2)
C7 .7398(4) -.1116(4) .2364(3) .041(1)
C8 .7450(4) -.1236(4) .3273(3) .040(1)
C9 .8178(4) .0123(4) .3873(2) .036(1)
C10 1.3539(4) .3219(4) .2919(2) .033(1)
C11 1.2583(5) .3057(4) .2051(2) .041(2)
C12 1.2275(5) .1844(4) .1384(2) .044(2)
C13 1.2960(5) .0823(4) .1605(2) .039(1)
C14 1.3930(5) .0932(4) .2449(2) .039(1)
C15 1.4202(4) .2147(4) .3086(2) .033(1)
N1 .8181(4) -.0031(4) .4839(2) .044(1)
N2 .6684(4) -.2525(4) .1707(3) .054(1)
N3 1.5241(4) .2237(4) .3968(2) .041(1)
N4 1.2634(5) -.0471(4) .0919(2) .054(2)
O9 1.0252(4) .7661(3) .2191(2) .059(1)
O1 .8801(4) .1129(3) .5381(2) .059(1)
O2 .7596(4) -.1309(3) .5063(2) .070(2)
O3 .6739(5) -.2387(4) .0910(2) .075(2)
O4 .6090(4) -.3751(3) .2004(3) .076(2)
O5 1.5351(4) .1077(3) .4184(2) .056(1)
O6 1.5977(4) .3498(3) .4440(2) .054(1)
O7 1.3438(5) -.1244(4) .1083(2) .074(2)
O8 1.1591(5) -.0694(4) .0226(2) .086(2)
C1' .7423(7) .4637(6) .0102(3) .073(3)
N1' .7771(5) .3696(4) .0782(2) .059(2)
O1' .9283(4) .3944(4) .1051(2) .074(2)
O2' .6552(5) .2721(5) .1025(3) .110(2)
H1 .9179 .2670 .2584 .800
H2 .8026 .0591 .1436 .800
H3 .7109 -.2054 .3636 .800
H4 1.2272 .3901 .2072 .800
H5 1.1591 .1966 .0859 .800
H6 1.3902 .0033 .2125 .800
H1' .6193 .4335 -.0051 .800
H2' .7856 .4487 -.0435 .800
H3' .7997 .5697 .0355 .800
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
C1 S1 C2 96.9(2) yes
C2 S3 C10 101.6(2) yes
S1 C1 S2 112.1(2) yes
S2 C1 O9 124.0(3) yes
S1 C2 C3 116.8(3) yes
S2 C3 S4 117.4(2) yes
S4 C3 C2 124.6(3) yes
S4 C4 C9 122.4(3) yes
S3 C10 C15 120.6(2) yes
C1' N1' O2' 118.7(5) yes
C1 S2 C3 96.5(2) yes
C3 S4 C4 101.2(2) yes
S1 C1 O9 123.9(3) yes
S1 C2 S3 118.2(2) yes
S3 C2 C3 124.7(3) yes
S2 C3 C2 117.8(3) yes
S4 C4 C5 120.9(3) yes
S3 C10 C11 122.1(3) yes
C1' N1' O1' 117.7(4) yes
O1' N1' O2' 123.7(5) yes
C4 C5 C6 121.6(3) no
C6 C7 C8 123.3(3) no
C8 C7 N2 118.9(3) no
C4 C9 C8 122.9(3) no
C8 C9 N1 116.2(3) no
C10 C11 C12 121.1(4) no
C12 C13 C14 123.5(3) no
C14 C13 N4 117.6(4) no
C10 C15 C14 123.5(3) no
C14 C15 N3 115.2(4) no
C9 N1 O2 118.8(3) no
C7 N2 O3 117.6(3) no
O3 N2 O4 124.7(3) no
C15 N3 O6 117.0(3) no
C13 N4 O7 117.9(3) no
O7 N4 O8 124.4(4) no
C5 C4 C9 116.7(3) no
C5 C6 C7 118.3(3) no
C6 C7 N2 117.8(3) no
C7 C8 C9 117.1(3) no
C4 C9 N1 120.9(3) no
C11 C10 C15 117.4(3) no
C11 C12 C13 118.0(3) no
C12 C13 N4 118.9(3) no
C13 C14 C15 116.5(4) no
C10 C15 N3 121.3(3) no
C9 N1 O1 118.0(3) no
O1 N1 O2 123.2(3) no
C7 N2 O4 117.6(4) no
C15 N3 O5 118.7(3) no
O5 N3 O6 124.4(3) no
C13 N4 O8 117.8(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.777(5) yes
S2 C3 1.747(4) yes
S4 C3 1.770(4) yes
C2 C3 1.346(5) yes
N1' O2' 1.206(6) yes
S1 C2 1.749(4) yes
S3 C2 1.767(4) yes
S4 C4 1.766(3) yes
C1' N1' 1.492(7) yes
S2 C1 1.778(4) yes
S3 C10 1.776(4) yes
C1 O9 1.201(6) yes
N1' O1' 1.220(6) yes
C5 C6 1.390(5) no
C7 N2 1.477(5) no
C10 C11 1.402(5) no
C12 C13 1.381(7) no
C14 C15 1.386(5) no
N1 O2 1.220(5) no
N3 O5 1.227(5) no
N4 O8 1.218(5) no
C4 C5 1.406(5) no
C6 C7 1.383(5) no
C8 C9 1.396(5) no
C10 C15 1.397(6) no
C13 C14 1.386(5) no
C15 N3 1.466(5) no
N2 O3 1.217(5) no
N3 O6 1.233(4) no
C4 C9 1.402(5) no
C7 C8 1.372(6) no
C9 N1 1.468(5) no
C11 C12 1.404(5) no
C13 N4 1.475(5) no
N1 O1 1.214(4) no
N2 O4 1.227(5) no
N4 O7 1.226(7) no
