#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000459.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_4000459
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048640e
_journal_year                    2004
_chemical_formula_moiety         'C10 H8 N2 S'
_chemical_formula_sum            'C10 H8 N2 S'
_chemical_formula_weight         188.24
_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
_cell_angle_alpha                104.65(3)
_cell_angle_beta                 105.30(3)
_cell_angle_gamma                98.33(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6280(11)
_cell_length_b                   8.3590(17)
_cell_length_c                   10.300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.78
_cell_volume                     440.39(15)
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  KappaCCD
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2091
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1912
_reflns_number_total             2091
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000459
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
S1 S 0.51064(6) 0.30613(5) 0.06303(3) 0.01778(13) Uani 1 1 d . . .
C21 C 0.7717(3) 0.31981(17) 0.21049(14) 0.0141(3) Uani 1 1 d . . .
C31 C 1.0100(3) 0.42031(18) 0.23691(15) 0.0165(3) Uani 1 1 d . . .
H31 H 1.039(4) 0.485(2) 0.173(2) 0.024(5) Uiso 1 1 d . . .
C41 C 1.2032(3) 0.42713(18) 0.35613(15) 0.0177(3) Uani 1 1 d . . .
H41 H 1.370(4) 0.495(3) 0.379(2) 0.025(5) Uiso 1 1 d . . .
N51 N 1.1731(2) 0.34389(16) 0.44901(13) 0.0185(3) Uani 1 1 d . . .
C61 C 0.9419(3) 0.25064(18) 0.42278(15) 0.0183(3) Uani 1 1 d . . .
H61 H 0.921(4) 0.190(3) 0.489(2) 0.029(5) Uiso 1 1 d . . .
C71 C 0.7359(3) 0.23438(17) 0.30588(15) 0.0160(3) Uani 1 1 d . . .
H71 H 0.576(4) 0.168(3) 0.292(2) 0.026(5) Uiso 1 1 d . . .
C22 C 0.6171(3) 0.22794(17) -0.08267(14) 0.0134(3) Uani 1 1 d . . .
C32 C 0.8204(3) 0.14931(18) -0.07582(14) 0.0152(3) Uani 1 1 d . . .
H32 H 0.917(4) 0.140(2) 0.007(2) 0.022(5) Uiso 1 1 d . . .
C42 C 0.8786(3) 0.08692(18) -0.19910(15) 0.0166(3) Uani 1 1 d . . .
H42 H 1.016(4) 0.037(2) -0.195(2) 0.021(5) Uiso 1 1 d . . .
N52 N 0.7508(2) 0.09497(15) -0.32635(13) 0.0181(3) Uani 1 1 d . . .
C62 C 0.5541(3) 0.16992(18) -0.33129(15) 0.0175(3) Uani 1 1 d . . .
H62 H 0.466(4) 0.174(2) -0.421(2) 0.023(5) Uiso 1 1 d . . .
C72 C 0.4818(3) 0.23877(18) -0.21378(15) 0.0160(3) Uani 1 1 d . . .
H72 H 0.336(3) 0.293(2) -0.2255(19) 0.017(4) Uiso 1 1 d . . .
