#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204864.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_7204864
loop_
_publ_author_name
'Clarke, Caroline S.'
'Pascu, Sofia I.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Further studies on the polymorphic dithiadiazolyl radical, ClCNSSN
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              79
_journal_paper_doi               10.1039/b403430a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C Cl N2 S2'
_chemical_formula_sum            'C Cl N2 S2'
_chemical_formula_weight         139.60
_chemical_name_systematic
;
4-chloro-1,2,3,5-dithiadiazolyl
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.7998(9)
_cell_angle_beta                 90.1883(10)
_cell_angle_gamma                104.7607(11)
_cell_formula_units_Z            8
_cell_length_a                   8.3393(2)
_cell_length_b                   9.4759(2)
_cell_length_c                   11.9105(3)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     885.74(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9276
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0258
_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)+(0.0274P)²+0.5063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3781
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403430a.txt
_cod_data_source_block           jr0338
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7204864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl -0.04713(6) 0.67270(6) 0.69024(6) 0.04434(14) Uani 1 1 d . . .
C11 C 0.0777(2) 0.55154(19) 0.65682(15) 0.0237(3) Uani 1 1 d . . .
N11 N 0.21691(19) 0.60018(17) 0.60725(13) 0.0279(3) Uani 1 1 d . . .
N12 N 0.02667(17) 0.42116(16) 0.68445(13) 0.0232(3) Uani 1 1 d . . .
S11 S 0.32517(6) 0.47544(5) 0.58200(4) 0.02946(11) Uani 1 1 d . . .
S12 S 0.15854(5) 0.31592(5) 0.65153(4) 0.02379(10) Uani 1 1 d . . .
Cl2 Cl 0.14417(6) 0.35977(5) 0.96877(4) 0.03139(11) Uani 1 1 d . . .
C21 C 0.2743(2) 0.49562(18) 0.91302(14) 0.0217(3) Uani 1 1 d . . .
N21 N 0.40787(18) 0.46305(17) 0.86372(13) 0.0259(3) Uani 1 1 d . . .
N22 N 0.23315(18) 0.62264(16) 0.92037(12) 0.0238(3) Uani 1 1 d . . .
S21 S 0.51786(5) 0.59911(5) 0.81184(4) 0.02510(10) Uani 1 1 d . . .
S22 S 0.36496(5) 0.74139(5) 0.86189(4) 0.02296(10) Uani 1 1 d . . .
Cl3 Cl 0.15831(6) 1.02124(5) 1.09678(4) 0.03441(12) Uani 1 1 d . . .
C31 C 0.2263(2) 1.04076(18) 1.23714(15) 0.0215(3) Uani 1 1 d . . .
N31 N 0.12315(17) 0.96701(17) 1.30200(13) 0.0251(3) Uani 1 1 d . . .
N32 N 0.37796(18) 1.12510(16) 1.26987(12) 0.0235(3) Uani 1 1 d . . .
S31 S 0.20339(5) 0.99293(5) 1.43319(4) 0.02472(10) Uani 1 1 d . . .
S32 S 0.43028(5) 1.13623(5) 1.40622(4) 0.02347(10) Uani 1 1 d . . .
Cl4 Cl 0.73868(5) 0.96484(5) 1.22978(4) 0.03098(11) Uani 1 1 d . . .
C41 C 0.5462(2) 0.85427(18) 1.24498(14) 0.0205(3) Uani 1 1 d . . .
N41 N 0.52245(17) 0.81790(16) 1.34714(12) 0.0223(3) Uani 1 1 d . . .
N42 N 0.43424(17) 0.81443(16) 1.15831(12) 0.0220(3) Uani 1 1 d . . .
S41 S 0.33173(5) 0.71833(5) 1.35440(3) 0.02102(10) Uani 1 1 d . . .
S42 S 0.25667(5) 0.70950(5) 1.18589(3) 0.02064(10) Uani 1 1 d . . .
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'
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'
Cl Cl 0.1484 0.1585 '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
N12 C11 N11 126.57(16) . . ?
N12 C11 Cl1 116.77(13) . . ?
N11 C11 Cl1 116.65(13) . . ?
C11 N11 S11 111.66(12) . . ?
C11 N12 S12 112.58(12) . . ?
C11 N12 S41 115.18(11) . 2_567 ?
S12 N12 S41 119.53(7) . 2_567 ?
C11 N12 S42 133.21(12) . 2_567 ?
S12 N12 S42 113.86(7) . 2_567 ?
S41 N12 S42 41.14(2) 2_567 2_567 ?
N11 S11 S12 95.42(6) . . ?
N11 S11 S21 92.85(6) . . ?
S12 S11 S21 89.95(2) . . ?
N11 S11 N41 152.77(6) . 2_667 ?
S12 S11 N41 62.85(3) . 2_667 ?
S21 S11 N41 72.17(3) . 2_667 ?
N12 S12 S11 93.77(5) . . ?
N12 S12 N41 162.93(6) . 2_667 ?
S11 S12 N41 81.84(3) . 2_667 ?
N22 C21 N21 125.13(16) . . ?
N22 C21 Cl2 117.64(13) . . ?
N21 C21 Cl2 117.22(13) . . ?
C21 N21 S21 112.30(12) . . ?
C21 N22 S22 112.91(12) . . ?
C21 N22 S42 95.04(10) . . ?
S22 N22 S42 113.62(7) . . ?
N21 S21 S22 95.33(6) . . ?
N21 S21 S11 91.58(6) . . ?
S22 S21 S11 90.25(2) . . ?
N22 S22 S21 94.33(6) . . ?
N22 S22 N42 67.27(6) . . ?
S21 S22 N42 99.56(3) . . ?
N32 C31 N31 125.85(16) . . ?
N32 C31 Cl3 116.85(13) . . ?
N31 C31 Cl3 117.28(13) . . ?
C31 N31 S31 112.55(12) . . ?
C31 N32 S32 112.75(12) . . ?
C31 N32 S22 130.36(11) . 2_677 ?
S32 N32 S22 116.44(7) . 2_677 ?
C31 N32 S21 116.93(11) . 2_677 ?
S32 N32 S21 116.61(7) . 2_677 ?
S22 N32 S21 42.18(2) 2_677 2_677 ?
N31 S31 S32 94.77(6) . . ?
N31 S31 S41 89.26(5) . . ?
S32 S31 S41 91.97(2) . . ?
N32 S32 S31 94.05(5) . . ?
N42 C41 N41 125.37(15) . . ?
N42 C41 Cl4 118.54(13) . . ?
N41 C41 Cl4 116.08(12) . . ?
C41 N41 S41 112.04(11) . . ?
C41 N41 S32 155.47(11) . 2_678 ?
S41 N41 S32 88.69(6) . 2_678 ?
C41 N41 S31 118.32(10) . 2_678 ?
S41 N41 S31 127.11(7) . 2_678 ?
S32 N41 S31 38.71(2) 2_678 2_678 ?
C41 N42 S42 112.87(12) . . ?
C41 N42 S22 145.88(11) . . ?
S42 N42 S22 97.78(6) . . ?
N41 S41 S42 94.84(5) . . ?
N41 S41 S31 93.19(5) . . ?
S42 S41 S31 88.811(19) . . ?
N42 S42 S41 94.79(5) . . ?
N42 S42 N22 79.24(6) . . ?
S41 S42 N22 158.97(4) . . ?
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
Cl1 C11 1.7233(18) . ?
C11 N12 1.315(2) . ?
C11 N11 1.327(2) . ?
N11 S11 1.6403(17) . ?
N12 S12 1.6570(15) . ?
N12 S41 2.9328(14) 2_567 ?
N12 S42 2.9802(15) 2_567 ?
S11 S12 2.0960(6) . ?
S11 S21 3.0065(7) . ?
S11 N41 3.5897(15) 2_667 ?
S12 N41 3.2270(15) 2_667 ?
Cl2 C21 1.7167(17) . ?
C21 N22 1.318(2) . ?
C21 N21 1.334(2) . ?
N21 S21 1.6247(15) . ?
N22 S22 1.6376(15) . ?
N22 S42 3.0785(15) . ?
S21 S22 2.0794(6) . ?
S22 N42 3.4608(15) . ?
Cl3 C31 1.7187(17) . ?
C31 N32 1.316(2) . ?
C31 N31 1.328(2) . ?
N31 S31 1.6398(15) . ?
N32 S32 1.6539(14) . ?
N32 S22 2.8599(15) 2_677 ?
N32 S21 2.9166(15) 2_677 ?
S31 S32 2.1012(6) . ?
S31 S41 3.0234(6) . ?
Cl4 C41 1.7136(17) . ?
C41 N42 1.312(2) . ?
C41 N41 1.338(2) . ?
N41 S41 1.6430(14) . ?
N41 S32 2.8832(15) 2_678 ?
N41 S31 3.3287(14) 2_678 ?
N42 S42 1.6392(14) . ?
S41 S42 2.0778(5) . ?
