#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201211
loop_
_publ_author_name
'Allen, Charlotte'
'Haynes, Delia A.'
'Pask, Christopher M.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Co-crystallisation of thiazyl radicals: preparation and crystal
 structure of [PhCNSSN][C6F5CNSSN]
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2048
_journal_paper_doi               10.1039/b906225d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C7 H5 N2 S2'
_chemical_formula_sum            'C7 H5 N2 S2'
_chemical_formula_weight         181.25
_chemical_name_common            4-phenyl-1,2,3,5-dithiadiazolyl
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.9893(4)
_cell_length_b                   32.8544(5)
_cell_length_c                   5.69680(10)
_cell_measurement_reflns_used    47292
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     2992.64(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13393
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
;
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.7341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3839
_reflns_number_total             4656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906225d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7201211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S21 S 0.14211(7) 0.82096(3) 0.0914(2) 0.0317(3) Uani 1 1 d . . .
S22 S 0.09855(8) 0.83800(3) 0.4230(2) 0.0331(3) Uani 1 1 d . . .
N21 N 0.1475(2) 0.86786(9) -0.0091(7) 0.0284(9) Uani 1 1 d . . .
N22 N 0.0951(2) 0.88636(9) 0.3643(7) 0.0262(9) Uani 1 1 d . . .
C21 C 0.1211(3) 0.89619(11) 0.1470(9) 0.0249(11) Uani 1 1 d . . .
C22 C 0.1238(3) 0.93979(11) 0.0758(8) 0.0236(10) Uani 1 1 d . . .
C23 C 0.1573(3) 0.95230(12) -0.1369(9) 0.0295(11) Uani 1 1 d . . .
H23 H 0.1786 0.9327 -0.2437 0.035 Uiso 1 1 calc R . .
C24 C 0.1597(3) 0.99315(12) -0.1947(9) 0.0357(12) Uani 1 1 d . . .
H24 H 0.1845 1.0016 -0.3382 0.043 Uiso 1 1 calc R . .
C25 C 0.1261(3) 1.02167(12) -0.0426(10) 0.0401(13) Uani 1 1 d . . .
H25 H 0.1264 1.0497 -0.0837 0.048 Uiso 1 1 calc R . .
C26 C 0.0923(3) 1.00960(13) 0.1664(10) 0.0427(14) Uani 1 1 d . . .
H26 H 0.0691 1.0293 0.2694 0.051 Uiso 1 1 calc R . .
C27 C 0.0915(3) 0.96864(12) 0.2304(9) 0.0355(13) Uani 1 1 d . . .
H27 H 0.0691 0.9605 0.3776 0.043 Uiso 1 1 calc R . .
S31 S -0.04495(8) 0.80970(3) -0.0678(2) 0.0355(3) Uani 1 1 d . . .
S32 S -0.08254(8) 0.82192(3) 0.2761(2) 0.0326(3) Uani 1 1 d . . .
N31 N -0.0537(2) 0.85613(9) -0.1589(7) 0.0230(9) Uani 1 1 d . . .
N32 N -0.0975(2) 0.86989(10) 0.2302(7) 0.0305(10) Uani 1 1 d . . .
C31 C -0.0813(3) 0.88248(12) 0.0142(9) 0.0280(11) Uani 1 1 d . . .
C32 C -0.0950(3) 0.92622(11) -0.0441(9) 0.0255(11) Uani 1 1 d . . .
C33 C -0.1373(3) 0.95109(12) 0.1136(9) 0.0306(11) Uani 1 1 d . . .
H33 H -0.1568 0.9401 0.2579 0.037 Uiso 1 1 calc R . .
C34 C -0.1510(3) 0.99145(12) 0.0621(10) 0.0379(13) Uani 1 1 d . . .
H34 H -0.1801 1.0082 0.1710 0.046 Uiso 1 1 calc R . .
C35 C -0.1230(3) 1.00773(13) -0.1462(10) 0.0410(14) Uani 1 1 d . . .
H35 H -0.1320 1.0357 -0.1809 0.049 Uiso 1 1 calc R . .
C36 C -0.0818(3) 0.98303(13) -0.3040(10) 0.0398(13) Uani 1 1 d . . .
H36 H -0.0630 0.9941 -0.4486 0.048 Uiso 1 1 calc R . .
C37 C -0.0674(3) 0.94256(12) -0.2559(9) 0.0308(12) Uani 1 1 d . . .
H37 H -0.0389 0.9259 -0.3663 0.037 Uiso 1 1 calc R . .
S11 S 0.36064(7) 0.80273(3) 0.1782(2) 0.0304(3) Uani 1 1 d . . .
S12 S 0.31731(7) 0.77993(3) -0.1402(2) 0.0311(3) Uani 1 1 d . . .
N11 N 0.4586(2) 0.80130(10) 0.1041(7) 0.0251(9) Uani 1 1 d . . .
N12 N 0.4102(2) 0.77378(10) -0.2532(7) 0.0288(10) Uani 1 1 d . . .
C11 C 0.4724(3) 0.78638(11) -0.1153(9) 0.0249(11) Uani 1 1 d . . .
C12 C 0.5596(3) 0.78234(11) -0.2013(9) 0.0247(11) Uani 1 1 d . . .
C13 C 0.5749(3) 0.76378(11) -0.4171(9) 0.0273(11) Uani 1 1 d . . .
H13 H 0.5295 0.7534 -0.5068 0.033 Uiso 1 1 calc R . .
C14 C 0.6553(3) 0.76041(12) -0.5009(9) 0.0350(13) Uani 1 1 d . . .
H14 H 0.6654 0.7472 -0.6464 0.042 Uiso 1 1 calc R . .
C15 C 0.7215(3) 0.77632(13) -0.3733(10) 0.0369(13) Uani 1 1 d . . .
H15 H 0.7769 0.7744 -0.4326 0.044 Uiso 1 1 calc R . .
C16 C 0.7066(3) 0.79513(13) -0.1575(10) 0.0375(13) Uani 1 1 d . . .
H16 H 0.7517 0.8061 -0.0691 0.045 Uiso 1 1 calc R . .
C17 C 0.6256(3) 0.79766(11) -0.0736(9) 0.0278(11) Uani 1 1 d . . .
H17 H 0.6154 0.8101 0.0741 0.033 Uiso 1 1 calc R . .
S41 S 0.30636(7) 0.86813(3) -0.3262(2) 0.0291(3) Uani 1 1 d . . .
S42 S 0.33413(7) 0.88890(3) 0.0117(2) 0.0307(3) Uani 1 1 d . . .
N41 N 0.4031(2) 0.87024(9) -0.4164(7) 0.0272(9) Uani 1 1 d . . .
N42 N 0.4332(2) 0.89416(9) -0.0391(7) 0.0276(9) Uani 1 1 d . . .
C41 C 0.4576(3) 0.88367(11) -0.2545(9) 0.0244(11) Uani 1 1 d . . .
C42 C 0.5478(3) 0.88751(12) -0.3140(9) 0.0242(10) Uani 1 1 d . . .
C43 C 0.5792(3) 0.87292(11) -0.5269(8) 0.0265(11) Uani 1 1 d . . .
H43 H 0.5427 0.8614 -0.6405 0.032 Uiso 1 1 calc R . .
C44 C 0.6642(3) 0.87539(12) -0.5702(9) 0.0313(11) Uani 1 1 d . . .
H44 H 0.6860 0.8652 -0.7138 0.038 Uiso 1 1 calc R . .
C45 C 0.7181(3) 0.89257(12) -0.4074(10) 0.0304(12) Uani 1 1 d . . .
H45 H 0.7763 0.8940 -0.4394 0.036 Uiso 1 1 calc R . .
C46 C 0.6870(3) 0.90769(13) -0.1985(10) 0.0343(12) Uani 1 1 d . . .
H46 H 0.7235 0.9196 -0.0863 0.041 Uiso 1 1 calc R . .
C47 C 0.6019(3) 0.90524(12) -0.1546(9) 0.0283(11) Uani 1 1 d . . .
H47 H 0.5804 0.9160 -0.0121 0.034 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 S21 S22 94.65(14) . . ?
N22 S22 S21 94.99(15) . . ?
C21 N21 S21 113.5(3) . . ?
C21 N22 S22 114.5(3) . . ?
N22 C21 N21 122.4(4) . . ?
N22 C21 C22 119.4(4) . . ?
N21 C21 C22 118.2(4) . . ?
C23 C22 C27 119.6(4) . . ?
C23 C22 C21 122.3(4) . . ?
C27 C22 C21 118.1(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.8(5) . . ?
C26 C25 C24 120.2(4) . . ?
C25 C26 C27 120.8(4) . . ?
C22 C27 C26 119.2(5) . . ?
N31 S31 S32 95.44(14) . . ?
N32 S32 S31 94.50(16) . . ?
C31 N31 S31 112.9(3) . . ?
C31 N32 S32 115.2(3) . . ?
N32 C31 N31 121.9(4) . . ?
N32 C31 C32 118.7(4) . . ?
N31 C31 C32 119.4(4) . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 C31 119.6(4) . . ?
C37 C32 C31 121.2(4) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 C36 119.3(4) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 C32 119.5(4) . . ?
N11 S11 S12 94.83(15) . . ?
N12 S12 S11 94.91(15) . . ?
C11 N11 S11 113.9(3) . . ?
C11 N12 S12 114.1(3) . . ?
N12 C11 N11 122.1(4) . . ?
N12 C11 C12 118.6(4) . . ?
N11 C11 C12 119.2(4) . . ?
C17 C12 C13 119.5(4) . . ?
C17 C12 C11 120.9(4) . . ?
C13 C12 C11 119.7(4) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 120.1(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 119.3(5) . . ?
C12 C17 C16 120.9(5) . . ?
N41 S41 S42 94.30(15) . . ?
N42 S42 S41 94.48(16) . . ?
C41 N41 S41 114.4(3) . . ?
C41 N42 S42 115.0(3) . . ?
N42 C41 N41 121.8(4) . . ?
N42 C41 C42 118.1(4) . . ?
N41 C41 C42 120.0(4) . . ?
C47 C42 C43 119.2(4) . . ?
C47 C42 C41 119.6(4) . . ?
C43 C42 C41 121.2(4) . . ?
C44 C43 C42 119.2(5) . . ?
C43 C44 C45 121.0(5) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C47 119.2(5) . . ?
C42 C47 C46 121.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S21 N21 1.646(3) . ?
S21 S22 2.0899(18) . ?
S22 N22 1.625(3) . ?
N21 C21 1.354(5) . ?
N22 C21 1.345(6) . ?
C21 C22 1.490(6) . ?
C22 C23 1.386(6) . ?
C22 C27 1.394(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.385(7) . ?
C25 C26 1.366(7) . ?
C26 C27 1.394(6) . ?
S31 N31 1.618(3) . ?
S31 S32 2.0880(19) . ?
S32 N32 1.615(3) . ?
N31 C31 1.384(6) . ?
N32 C31 1.324(6) . ?
C31 C32 1.491(5) . ?
C32 C33 1.390(6) . ?
C32 C37 1.392(6) . ?
C33 C34 1.376(6) . ?
C34 C35 1.377(7) . ?
C35 C36 1.379(7) . ?
C36 C37 1.377(6) . ?
S11 N11 1.623(4) . ?
S11 S12 2.0814(18) . ?
S12 N12 1.631(4) . ?
N11 C11 1.361(6) . ?
N12 C11 1.334(6) . ?
C11 C12 1.484(6) . ?
C12 C17 1.377(6) . ?
C12 C13 1.394(7) . ?
C13 C14 1.376(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.383(6) . ?
S41 N41 1.631(4) . ?
S41 S42 2.0899(18) . ?
S42 N42 1.620(4) . ?
N41 C41 1.344(6) . ?
N42 C41 1.333(6) . ?
C41 C42 1.486(6) . ?
C42 C47 1.384(6) . ?
C42 C43 1.398(7) . ?
C43 C44 1.384(6) . ?
C44 C45 1.386(6) . ?
C45 C46 1.383(7) . ?
C46 C47 1.385(6) . ?
