#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/30/4513074.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_4513074
loop_
_publ_author_name
'Carletta, Andrea'
'Meinguet, Céline'
'Wouters, Johan'
'Tilborg, Anaëlle'
_publ_section_title
;
 Solid-State Investigation of Polymorphism and Tautomerism of
 Phenylthiazole-thione: A Combined Crystallographic, Calorimetric, and
 Theoretical Survey
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2461
_journal_paper_doi               10.1021/acs.cgd.5b00237
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C9 H7 N S2'
_chemical_formula_sum            'C9 H7 N S2'
_chemical_formula_weight         193.28
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   34.675(3)
_cell_length_b                   34.675(3)
_cell_length_c                   4.0950(4)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0050
_cell_measurement_theta_min      5.2810
_cell_volume                     4264.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4909
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0815P)²+3.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                1244
_reflns_number_total             1844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00237_si_002.cif
_cod_data_source_block           jw_ca_c33_squeeze
_cod_original_cell_volume        4264.0(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4513074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
S001 S 0.37794(3) 0.14043(3) 0.0562(2) 0.0699(4) Uani 1 1 d .
S002 S 0.31802(3) 0.04369(3) 0.1886(2) 0.0717(4) Uani 1 1 d .
N003 N 0.29569(8) 0.09955(7) 0.3269(5) 0.0531(6) Uani 1 1 d .
H003 H 0.2959 0.1242 0.3537 0.064 Uiso 1 1 calc R
C004 C 0.33063(11) 0.09859(9) 0.1973(7) 0.0543(8) Uani 1 1 d .
C005 C 0.25930(10) 0.05937(9) 0.4159(6) 0.0519(7) Uani 1 1 d .
C006 C 0.21966(11) 0.05759(10) 0.5586(7) 0.0558(8) Uani 1 1 d .
C007 C 0.22176(11) 0.09403(10) 0.7206(7) 0.0611(8) Uani 1 1 d .
H007 H 0.2490 0.1202 0.7402 0.073 Uiso 1 1 calc R
C008 C 0.17831(12) 0.01895(11) 0.5341(8) 0.0678(9) Uani 1 1 d .
H008 H 0.1761 -0.0059 0.4294 0.081 Uiso 1 1 calc R
C009 C 0.26636(11) 0.02551(11) 0.3551(8) 0.0698(9) Uani 1 1 d .
H009 H 0.2458 -0.0042 0.3978 0.084 Uiso 1 1 calc R
C010 C 0.18447(13) 0.09200(13) 0.8509(8) 0.0741(10) Uani 1 1 d .
H010 H 0.1866 0.1166 0.9590 0.089 Uiso 1 1 calc R
C011 C 0.14080(13) 0.01706(13) 0.6626(9) 0.0790(10) Uani 1 1 d .
H011 H 0.1133 -0.0088 0.6423 0.095 Uiso 1 1 calc R
C012 C 0.14384(14) 0.05360(14) 0.8220(9) 0.0829(11) Uani 1 1 d .
H012 H 0.1185 0.0523 0.9097 0.100 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'
O O 0.0106 0.0060 '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
C009 S002 C004 92.26(16)
C004 N003 C005 117.5(2)
C004 N003 H003 121.3
C005 N003 H003 121.3
N003 C004 S001 128.9(2)
N003 C004 S002 107.6(2)
S001 C004 S002 123.49(19)
C009 C005 N003 111.1(3)
C009 C005 C006 128.1(3)
N003 C005 C006 120.8(3)
C007 C006 C008 117.9(3)
C007 C006 C005 121.8(3)
C008 C006 C005 120.3(3)
C010 C007 C006 121.2(3)
C010 C007 H007 119.4
C006 C007 H007 119.4
C011 C008 C006 120.9(3)
C011 C008 H008 119.6
C006 C008 H008 119.6
C005 C009 S002 111.6(3)
C005 C009 H009 124.2
S002 C009 H009 124.2
C007 C010 C012 120.0(3)
C007 C010 H010 120.0
C012 C010 H010 120.0
C008 C011 C012 120.1(4)
C008 C011 H011 120.0
C012 C011 H011 120.0
C010 C012 C011 120.0(4)
C010 C012 H012 120.0
C011 C012 H012 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S001 C004 1.658(3)
S002 C009 1.715(4)
S002 C004 1.727(3)
N003 C004 1.339(4)
N003 C005 1.381(4)
N003 H003 0.8600
C005 C009 1.337(4)
C005 C006 1.466(4)
C006 C007 1.396(4)
C006 C008 1.393(5)
C007 C010 1.368(4)
C007 H007 0.9300
C008 C011 1.374(5)
C008 H008 0.9300
C009 H009 0.9300
C010 C012 1.377(5)
C010 H010 0.9300
C011 C012 1.382(6)
C011 H011 0.9300
C012 H012 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C005 N003 C004 S001 177.7(2)
C005 N003 C004 S002 -0.8(3)
C009 S002 C004 N003 0.7(2)
C009 S002 C004 S001 -177.9(2)
C004 N003 C005 C009 0.5(3)
C004 N003 C005 C006 -179.8(2)
C009 C005 C006 C007 155.4(3)
N003 C005 C006 C007 -24.2(4)
C009 C005 C006 C008 -24.9(4)
N003 C005 C006 C008 155.5(3)
C008 C006 C007 C010 -0.1(4)
C005 C006 C007 C010 179.6(3)
C007 C006 C008 C011 0.7(4)
C005 C006 C008 C011 -179.1(3)
N003 C005 C009 S002 0.1(3)
C006 C005 C009 S002 -179.6(2)
C004 S002 C009 C005 -0.4(2)
C006 C007 C010 C012 -0.4(5)
C006 C008 C011 C012 -0.8(5)
C007 C010 C012 C011 0.3(5)
C008 C011 C012 C010 0.3(5)
