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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519282.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_1519282
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Mayer, Thomas A.'
'Threlfall, Terry L.'
_publ_section_title
;
 N-(5-Methyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzenesulfonamide
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              190
_journal_year                    2000
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.31
_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                75.67(3)
_cell_angle_beta                 86.60(3)
_cell_angle_gamma                75.93(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5117(13)
_cell_length_b                   7.9405(16)
_cell_length_c                   11.213(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.91
_cell_volume                     544.9(2)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4557
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0355
_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)+(0.0499P)²+0.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1822
_reflns_number_total             2143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-190.cif
_cod_data_source_block           00tam037
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Mayer, Thomas A. and 
Threlfall, Terry L (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/190)

More at:
http://ecrystals.chem.soton.ac.uk/190/
;
_cod_original_cell_volume        544.88(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519282
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
S12 S 0.14895(8) 0.17301(6) 0.00690(5) 0.03962(17) Uani 1 1 d . . .
S11 S 0.53736(7) 0.10621(6) 0.20365(4) 0.03738(17) Uani 1 1 d . . .
O12 O 0.4406(2) -0.03103(19) 0.18724(14) 0.0479(4) Uani 1 1 d . . .
O11 O 0.7623(2) 0.0654(2) 0.21804(15) 0.0518(4) Uani 1 1 d . . .
N12 N 0.4785(3) 0.2827(2) 0.09109(15) 0.0401(4) Uani 1 1 d . . .
N13 N 0.2774(3) 0.4509(2) -0.07808(16) 0.0402(4) Uani 1 1 d . . .
C14 C 0.4228(3) 0.1792(2) 0.33374(17) 0.0373(4) Uani 1 1 d . . .
N14 N 0.1148(3) 0.4691(2) -0.15712(16) 0.0420(4) Uani 1 1 d . . .
C17 C 0.3221(3) 0.3046(2) 0.01418(17) 0.0339(4) Uani 1 1 d . . .
C19 C 0.0329(3) 0.3327(3) -0.12262(19) 0.0385(4) Uani 1 1 d . . .
C13 C 0.5452(4) 0.2359(3) 0.4047(2) 0.0557(6) Uani 1 1 d . . .
C15 C 0.2149(4) 0.1784(4) 0.3649(2) 0.0571(6) Uani 1 1 d . . .
C20 C -0.1464(4) 0.3094(4) -0.1879(3) 0.0530(6) Uani 1 1 d . . .
C12 C 0.4601(5) 0.2905(4) 0.5084(3) 0.0683(7) Uani 1 1 d . . .
C11 C 0.2538(5) 0.2914(4) 0.5391(3) 0.0676(8) Uani 1 1 d . . .
C16 C 0.1333(5) 0.2362(5) 0.4684(3) 0.0747(9) Uani 1 1 d . . .
H20B H -0.106(4) 0.208(4) -0.224(3) 0.072(8) Uiso 1 1 d . . .
H15 H 0.140(5) 0.133(4) 0.320(3) 0.080(9) Uiso 1 1 d . . .
H17 H 0.341(4) 0.532(3) -0.084(2) 0.055(7) Uiso 1 1 d . . .
H20A H -0.270(5) 0.290(4) -0.135(3) 0.082(9) Uiso 1 1 d . . .
H13 H 0.690(5) 0.231(4) 0.382(3) 0.084(9) Uiso 1 1 d . . .
H12 H 0.554(5) 0.321(5) 0.563(3) 0.104(11) Uiso 1 1 d . . .
H16 H -0.004(6) 0.237(5) 0.488(3) 0.104(11) Uiso 1 1 d . . .
H11 H 0.195(5) 0.332(4) 0.608(3) 0.092(10) Uiso 1 1 d . . .
H20C H -0.190(5) 0.412(5) -0.253(3) 0.085(10) 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'
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'
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'
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
C17 S12 C19 88.86(9) . .
O11 S11 O12 118.75(10) . .
O11 S11 N12 106.17(10) . .
O12 S11 N12 111.11(9) . .
O11 S11 C14 107.42(10) . .
O12 S11 C14 108.13(9) . .
N12 S11 C14 104.27(9) . .
C17 N12 S11 120.90(13) . .
C17 N13 N14 118.32(16) . .
C13 C14 C15 120.5(2) . .
C13 C14 S11 118.80(17) . .
C15 C14 S11 120.74(17) . .
C19 N14 N13 109.10(17) . .
N12 C17 N13 119.72(17) . .
N12 C17 S12 131.85(15) . .
N13 C17 S12 108.43(14) . .
N14 C19 C20 123.2(2) . .
N14 C19 S12 115.29(16) . .
C20 C19 S12 121.51(17) . .
C14 C13 C12 119.8(2) . .
C14 C15 C16 118.3(3) . .
C11 C12 C13 120.0(3) . .
C16 C11 C12 120.0(3) . .
C11 C16 C15 121.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S12 C17 1.7311(19) .
S12 C19 1.744(2) .
S11 O11 1.4311(15) .
S11 O12 1.4372(14) .
S11 N12 1.6199(17) .
S11 C14 1.761(2) .
N12 C17 1.324(3) .
N13 C17 1.334(3) .
N13 N14 1.378(2) .
C14 C13 1.378(3) .
C14 C15 1.379(3) .
N14 C19 1.286(3) .
C19 C20 1.486(3) .
C13 C12 1.379(4) .
C15 C16 1.383(4) .
C12 C11 1.366(4) .
C11 C16 1.360(4) .
