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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520361.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_1520361
loop_
_publ_author_name
'Spencer, John'
'Patel, Hiren'
'Callear, Samantha K.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C8H5N3OS
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              709
_journal_year                    2009
_chemical_formula_sum            'C8 H5 N3 O S'
_chemical_formula_weight         191.21
_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                87.871(5)
_cell_angle_beta                 74.394(5)
_cell_angle_gamma                69.471(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1693(5)
_cell_length_b                   7.0845(6)
_cell_length_c                   10.3537(8)
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     407.34(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6867
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0642
_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)+(0.0000P)²+0.7389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1358
_reflns_number_total             1849
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-709.cif
_cod_data_source_block           2009src0461p-1
_cod_depositor_comments
;
Citation :
Spencer, John and Patel, Hiren and Callear, Samantha K. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/709)

More at:
http://ecrystals.chem.soton.ac.uk/709/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520361
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
C1 C 1.153(3) 0.205(3) -0.1002(11) 0.0248(13) Uani 0.617(4) 1 d PD A 1
C2 C 1.065(2) 0.196(2) -0.2130(11) 0.0248(13) Uani 0.617(4) 1 d PD A 1
H2 H 0.9025 0.2173 -0.2093 0.030 Uiso 0.617(4) 1 calc PR A 1
C3 C 1.476(3) 0.1253(15) -0.3070(9) 0.0248(13) Uani 0.617(4) 1 d PD A 1
H3 H 1.6262 0.0916 -0.3733 0.030 Uiso 0.617(4) 1 calc PR A 1
C4 C 1.2642(13) 0.1494(14) -0.3349(11) 0.0248(13) Uani 0.617(4) 1 d PD A 1
H4 H 1.2485 0.1374 -0.4227 0.030 Uiso 0.617(4) 1 calc PR A 1
S1 S 1.4400(4) 0.1625(5) -0.1388(3) 0.0247(5) Uani 0.617(4) 1 d PD A 1
C1B C 1.131(3) 0.208(4) -0.1064(14) 0.012(3) Uani 0.383(4) 1 d PD A 2
C2B C 1.387(3) 0.165(3) -0.1390(19) 0.027(2) Uani 0.383(4) 1 d PD A 2
H2B H 1.4767 0.1584 -0.0761 0.032 Uiso 0.383(4) 1 calc PR A 2
C3B C 1.310(2) 0.150(2) -0.3475(18) 0.027(2) Uani 0.383(4) 1 d PD A 2
H3B H 1.3387 0.1307 -0.4418 0.032 Uiso 0.383(4) 1 calc PR A 2
C4B C 1.486(4) 0.135(3) -0.2852(14) 0.027(2) Uani 0.383(4) 1 d PD A 2
H4B H 1.6502 0.1079 -0.3312 0.032 Uiso 0.383(4) 1 calc PR A 2
S1B S 1.0352(8) 0.2057(7) -0.2359(4) 0.0244(8) Uani 0.383(4) 1 d PD A 2
C8 C 0.6560(5) 0.3316(4) 0.1918(3) 0.0215(6) Uani 1 1 d . A .
C5 C 0.9955(5) 0.2558(4) 0.0337(3) 0.0209(6) Uani 1 1 d . . .
C10 C 0.8275(5) 0.3527(4) 0.3810(3) 0.0236(6) Uani 1 1 d . A .
C7 C 0.8397(5) 0.3271(4) 0.2446(3) 0.0214(6) Uani 1 1 d . . .
N11 N 0.8171(5) 0.3715(4) 0.4932(3) 0.0316(6) Uani 1 1 d . . .
N12 N 0.4220(5) 0.3734(4) 0.2423(3) 0.0280(6) Uani 1 1 d . . .
N6 N 1.0541(4) 0.2797(4) 0.1406(2) 0.0212(5) Uani 1 1 d . A .
O9 O 0.7525(3) 0.2861(3) 0.05686(19) 0.0226(5) Uani 1 1 d . A .
H12B H 0.336(6) 0.348(5) 0.195(3) 0.031(9) Uiso 1 1 d . . .
H12A H 0.348(8) 0.432(7) 0.326(5) 0.062(13) Uiso 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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
C2 C1 C5 121.9(12) . .
C2 C1 S1 113.9(8) . .
C5 C1 S1 124.1(11) . .
C1 C2 C4 109.1(11) . .
C1 C2 H2 125.4 . .
C4 C2 H2 125.4 . .
C4 C3 S1 112.3(12) . .
C4 C3 H3 123.8 . .
S1 C3 H3 123.8 . .
C3 C4 C2 111.5(13) . .
C3 C4 H4 124.2 . .
C2 C4 H4 124.2 . .
C1 S1 C3 93.1(7) . .
C2B C1B C5 117.4(15) . .
C2B C1B S1B 113.4(10) . .
C5 C1B S1B 129.2(11) . .
C1B C2B C4B 108.6(16) . .
C1B C2B H2B 125.7 . .
C4B C2B H2B 125.7 . .
C4B C3B S1B 112.0(18) . .
C4B C3B H3B 124.0 . .
S1B C3B H3B 124.0 . .
C3B C4B C2B 111(2) . .
C3B C4B H4B 124.4 . .
C2B C4B H4B 124.4 . .
C1B S1B C3B 94.7(8) . .
N12 C8 O9 118.3(3) . .
N12 C8 C7 134.5(3) . .
O9 C8 C7 107.2(2) . .
N6 C5 O9 113.5(2) . .
N6 C5 C1 126.7(8) . .
O9 C5 C1 119.8(8) . .
N6 C5 C1B 132.9(8) . .
O9 C5 C1B 113.6(8) . .
C1 C5 C1B 6.3(15) . .
N11 C10 C7 179.2(3) . .
C8 C7 N6 109.2(2) . .
C8 C7 C10 127.3(3) . .
N6 C7 C10 123.4(2) . .
C8 N12 H12B 121(2) . .
C8 N12 H12A 120(3) . .
H12B N12 H12A 119(3) . .
C5 N6 C7 105.0(2) . .
C8 O9 C5 105.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.425(17) .
C1 C5 1.435(9) .
C1 S1 1.627(16) .
C2 C4 1.458(12) .
C2 H2 0.9500 .
C3 C4 1.364(8) .
C3 S1 1.713(7) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C1B C2B 1.45(2) .
C1B C5 1.449(13) .
C1B S1B 1.607(18) .
C2B C4B 1.464(17) .
C2B H2B 0.9500 .
C3B C4B 1.379(12) .
C3B S1B 1.694(11) .
C3B H3B 0.9500 .
C4B H4B 0.9500 .
C8 N12 1.323(4) .
C8 O9 1.365(3) .
C8 C7 1.375(4) .
C5 N6 1.287(4) .
C5 O9 1.391(3) .
C10 N11 1.156(4) .
C10 C7 1.409(4) .
C7 N6 1.403(4) .
N12 H12B 0.87(4) .
N12 H12A 0.90(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12B N6 0.87(4) 2.18(4) 3.016(4) 162(3) 1_455
N12 H12A N11 0.90(5) 2.16(5) 3.044(4) 168(4) 2_666
