data_2100380
loop_
_publ_author_name
'Munshi, Parthapratim'
'Thakur, T. S.'
'Guru Row, T. N.'
'Desiraju, G. R.'
_publ_section_title
;
?
;
_journal_issue                 1
_journal_name_full             'Acta Crystallographica, Section B'
_journal_page_first            118
_journal_page_last             127
_journal_volume                62
_journal_year                  2006
_chemical_formula_moiety       'C2 H5 N3 O S'
_chemical_formula_sum          'C2 H5 N3 O S'
_chemical_formula_weight       119.15
_chemical_melting_point        ?
_chemical_name_common          1-formyl-3-thiosemicarbazide
_chemical_name_systematic
;
1-formyl-3-thiosemicarbazide
;
_symmetry_cell_setting         monoclinic
_symmetry_space_group_name_Hall '-P 2ybc '
_symmetry_space_group_name_H-M 'P2(1)/c  '
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha              90.00
_cell_angle_beta               98.4260(10)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 7.2339(5)
_cell_length_b                 7.3703(5)
_cell_length_c                 9.4771(7)
_cell_measurement_reflns_used  4707
_cell_measurement_temperature  100(2)
_cell_measurement_theta_max    26.03
_cell_measurement_theta_min    2.76
_cell_volume                   499.83(6)
_computing_cell_refinement     'Bruker SMART for WNT/2000 v5.629'
_computing_data_collection     'Bruker SMART for WNT/2000 v5.629'
_computing_data_reduction      'Bruker SAINT Version 6.45,1997-2003'
_computing_molecular_graphics  'Bruker SHELXTL Version 6.14,2000-2003'
_computing_publication_material 'Bruker SHELXTL Version 6.14,2000-2003'
_computing_structure_refinement 'Bruker SHELXTL Version 6.14,2000-2003'
_computing_structure_solution  'Bruker SHELXTL Version 6.14,2000-2003'
_diffrn_ambient_temperature    100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method     'phi and omega scans'
_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 0.0172
_diffrn_reflns_av_sigmaI/netI  0.0111
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_l_max     11
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_number          6106
_diffrn_reflns_theta_full      26.03
_diffrn_reflns_theta_max       26.03
_diffrn_reflns_theta_min       2.85
_exptl_absorpt_coefficient_mu  0.520
_exptl_absorpt_correction_T_max 0.9215
_exptl_absorpt_correction_T_min 0.8681
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details SADABS
_exptl_crystal_colour          colorless
_exptl_crystal_density_diffrn  1.583
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           248
_exptl_crystal_size_max        0.28
_exptl_crystal_size_mid        0.25
_exptl_crystal_size_min        0.16
_refine_diff_density_max       0.196
_refine_diff_density_min       -0.262
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.079
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   80
_refine_ls_number_reflns       982
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.079
_refine_ls_R_factor_all        0.0251
_refine_ls_R_factor_gt         0.0245
_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/[\s^2^(Fo^2^)+(0.0381P)^2^+0.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0648
_refine_ls_wR_factor_ref       0.0653
_reflns_number_gt              953
_reflns_number_total           982
_reflns_threshold_expression   >2sigma(I)
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C2 0.51400(18) 0.29455(17) 0.39851(13) 0.0128(3) Uani d . 1 . . C
C6 0.08200(17) 0.23961(18) 0.24985(14) 0.0145(3) Uani d . 1 . . C
N4 0.35312(15) 0.21776(16) 0.42325(12) 0.0145(3) Uani d . 1 . . N
N5 0.18118(16) 0.29668(15) 0.37321(12) 0.0146(3) Uani d . 1 . . N
N3 0.50740(17) 0.44900(16) 0.32790(12) 0.0161(3) Uani d . 1 . . N
O7 0.13925(13) 0.13081(13) 0.16897(10) 0.0187(2) Uani d . 1 . . O
S1 0.72032(4) 0.19016(4) 0.45953(3) 0.01576(14) Uani d . 1 . . S
H3A 0.612(3) 0.499(2) 0.3145(17) 0.024 Uiso d . 1 . . H
H3B 0.404(3) 0.498(2) 0.2971(18) 0.024 Uiso d . 1 . . H
H4 0.350(2) 0.115(3) 0.4623(19) 0.024 Uiso d . 1 . . H
H5 0.134(3) 0.349(2) 0.427(2) 0.024 Uiso d . 1 . . H
H6 -0.041(3) 0.297(2) 0.2348(19) 0.021(4) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C2 0.0146(6) 0.0141(6) 0.0095(6) -0.0009(4) 0.0010(5) -0.0025(5)
C6 0.0121(6) 0.0154(6) 0.0164(6) 0.0002(5) 0.0028(5) 0.0034(5)
N4 0.0111(5) 0.0148(5) 0.0172(6) 0.0006(4) 0.0004(4) 0.0037(4)
N5 0.0116(6) 0.0169(6) 0.0154(6) 0.0035(4) 0.0029(4) -0.0019(4)
N3 0.0130(5) 0.0158(6) 0.0194(6) -0.0001(4) 0.0016(4) 0.0043(4)
O7 0.0189(5) 0.0212(5) 0.0160(5) 0.0038(4) 0.0028(4) -0.0023(4)
S1 0.0112(2) 0.0163(2) 0.0190(2) -0.00057(11) -0.00037(13) 0.00372(11)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C2 N4 . . 118.95(12) ?
N3 C2 S1 . . 121.83(10) ?
N4 C2 S1 . . 119.22(10) ?
O7 C6 N5 . . 124.25(12) ?
O7 C6 H6 . . 125.2(10) ?
N5 C6 H6 . . 110.5(10) ?
C2 N4 N5 . . 121.17(11) ?
C2 N4 H4 . . 122.2(12) ?
N5 N4 H4 . . 116.4(12) ?
C6 N5 N4 . . 120.08(11) ?
C6 N5 H5 . . 120.6(14) ?
N4 N5 H5 . . 116.7(14) ?
C2 N3 H3A . . 118.4(12) ?
C2 N3 H3B . . 120.9(12) ?
H3A N3 H3B . . 120.7(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N3 . 1.3178(17) ?
C2 N4 . 1.3452(18) ?
C2 S1 . 1.7032(13) ?
C6 O7 . 1.2228(17) ?
C6 N5 . 1.3464(17) ?
C6 H6 . 0.974(18) ?
N4 N5 . 1.3919(16) ?
N4 H4 . 0.84(2) ?
N5 H5 . 0.764(19) ?
N3 H3A . 0.869(19) ?
N3 H3B . 0.843(18) ?