#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:45:00 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331967
loop_
_publ_author_name
'Alberola, Antonio'
'Collis, Rebecca J.'
'Humphrey, Simon M.'
'Less, Robert J.'
'Rawson, Jeremy M.'
_publ_section_title
;
 Spin Transitions in a Dithiazolyl Radical:  Preparation, Crystal
 Structures, and Magnetic Properties of 3-Cyanobenzo-1,3,2-dithiazolyl,
 C7H3S2N2•
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1903
_journal_page_last               1905
_journal_paper_doi               10.1021/ic051935p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C7 H3 N2 S2'
_chemical_formula_sum            'C7 H3 N2 S2'
_chemical_formula_weight         179.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.135(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.6651(4)
_cell_length_b                   14.3329(13)
_cell_length_c                   14.0592(18)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      1.02
_cell_volume                     736.63(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3605
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0617
_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+1.4191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                696
_reflns_number_total             946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051935psup1.cif
_cod_data_source_block           jr0512
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
S1 S -0.2835(6) 0.42009(11) 0.29062(15) 0.0859(8) Uani 1 1 d
S2 S -0.0353(5) 0.35954(12) 0.47187(13) 0.0788(7) Uani 1 1 d
N1 N -0.1526(17) 0.4494(3) 0.4001(4) 0.090(2) Uani 1 1 d
N2 N 0.1903(17) 0.1180(4) 0.5716(5) 0.0810(17) Uani 1 1 d
C1 C -0.2385(15) 0.2993(4) 0.2987(5) 0.0560(16) Uani 1 1 d
C2 C -0.1106(14) 0.2699(4) 0.3896(4) 0.0508(15) Uani 1 1 d
C3 C -0.0539(14) 0.1738(4) 0.4066(4) 0.0493(14) Uani 1 1 d
C4 C -0.1378(16) 0.1118(5) 0.3323(5) 0.0520(16) Uani 1 1 d
H4 H -0.081(12) 0.059(4) 0.348(3) 0.038(16) Uiso 1 1 d
C5 C -0.2617(15) 0.1429(4) 0.2429(4) 0.0526(15) Uani 1 1 d
H5 H -0.320(13) 0.100(4) 0.193(4) 0.046(15) Uiso 1 1 d
C6 C -0.3125(15) 0.2362(4) 0.2256(5) 0.0532(15) Uani 1 1 d
H6 H -0.417(11) 0.257(3) 0.168(3) 0.022(12) Uiso 1 1 d
C7 C 0.0796(17) 0.1420(4) 0.4988(5) 0.0584(16) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.1238(16) 0.0371(10) 0.1024(16) 0.0091(9) 0.0481(12) 0.0089(9)
S2 0.1079(14) 0.0522(11) 0.0801(13) -0.0223(9) 0.0334(10) -0.0184(9)
N1 0.135(5) 0.037(3) 0.105(5) -0.009(3) 0.055(4) -0.006(3)
N2 0.102(4) 0.072(4) 0.068(4) 0.005(3) -0.002(3) -0.004(3)
C1 0.058(4) 0.035(3) 0.077(5) 0.007(3) 0.026(3) 0.004(3)
C2 0.054(4) 0.040(3) 0.061(4) -0.006(3) 0.020(3) -0.008(2)
C3 0.053(3) 0.043(4) 0.052(4) -0.004(3) 0.007(3) -0.002(3)
C4 0.056(4) 0.035(4) 0.065(5) 0.001(3) 0.004(3) 0.001(3)
C5 0.057(4) 0.045(4) 0.055(4) -0.007(3) 0.001(3) -0.009(3)
C6 0.054(4) 0.048(4) 0.058(4) 0.007(3) 0.003(3) -0.002(3)
C7 0.072(4) 0.049(4) 0.055(4) 0.003(3) 0.009(3) -0.001(3)
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
N1 S1 C1 100.0(3)
N1 S2 C2 98.4(3)
S1 N1 S2 114.5(3)
C6 C1 C2 121.3(5)
C6 C1 S1 126.1(5)
C2 C1 S1 112.6(5)
C1 C2 C3 119.1(5)
C1 C2 S2 114.4(4)
C3 C2 S2 126.5(5)
C4 C3 C2 118.4(6)
C4 C3 C7 121.5(5)
C2 C3 C7 120.1(5)
C5 C4 C3 121.3(6)
C5 C4 H4 127(3)
C3 C4 H4 111(3)
C6 C5 C4 120.6(6)
C6 C5 H5 119(3)
C4 C5 H5 121(3)
C5 C6 C1 119.3(6)
C5 C6 H6 121(3)
C1 C6 H6 119(3)
N2 C7 C3 178.8(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 N1 1.634(6)
S1 C1 1.742(6)
S2 N1 1.673(6)
S2 C2 1.737(5)
N2 C7 1.127(7)
C1 C6 1.382(8)
C1 C2 1.394(8)
C2 C3 1.411(7)
C3 C4 1.388(8)
C3 C7 1.427(9)
C4 C5 1.380(8)
C4 H4 0.82(5)
C5 C6 1.370(8)
C5 H5 0.95(5)
C6 H6 0.92(4)
