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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Benzaldehyde thiosemicarbazone monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H9 N3 S, H2 O'
_chemical_formula_sum     'C8 H11 N3 O S'
_chemical_formula_iupac     'C8 H9 N3 S, H2 O'
_chemical_formula_weight     197.26
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     6.1685(10)
_cell_length_b     7.6733(12)
_cell_length_c     21.131(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1000.2(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1572
_cell_measurement_theta_min     2.824
_cell_measurement_theta_max     22.450
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.28
_exptl_crystal_density_diffrn     1.310
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     416
_exptl_absorpt_coefficient_mu     0.289
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8714
_exptl_absorpt_correction_T_max     0.9235
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4749
_diffrn_reflns_av_R_equivalents     0.0645
_diffrn_reflns_av_sigmaI/netI     0.0573
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1764
_reflns_number_gt     1438
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0610
_refine_ls_R_factor_gt     0.0453
_refine_ls_wR_factor_gt     0.0970
_refine_ls_wR_factor_ref     0.1051
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_restrained_S_all     1.075
_refine_ls_number_reflns     1764
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.245
_refine_diff_density_min     -0.173
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 689 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.05(13)
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'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    N N1 0.5077(4) 0.4006(3) 0.35842(11) 0.0430(6) Uani d . 1 . .
    N N2 0.4610(4) 0.4442(3) 0.42017(10) 0.0402(6) Uani d . 1 . .
    H H2 0.5473 0.5107 0.4412 0.048 Uiso calc R 1 . .
    N N3 0.1572(5) 0.2820(4) 0.41293(12) 0.0616(9) Uani d . 1 . .
    H H3A 0.1923 0.2576 0.3746 0.074 Uiso calc R 1 . .
    H H3B 0.0400 0.2401 0.4289 0.074 Uiso calc R 1 . .
    O O1 0.2807(3) 0.8582(3) 0.51847(12) 0.0681(7) Uani d . 1 . .
    H H1A 0.2874 0.7483 0.5138 0.082 Uiso d R 1 . .
    H H1B 0.4026 0.9030 0.5091 0.082 Uiso d R 1 . .
    S S1 0.22368(12) 0.43397(10) 0.52322(3) 0.0473(3) Uani d . 1 . .
    C C1 0.2821(5) 0.3831(3) 0.44708(14) 0.0398(7) Uani d . 1 . .
    C C2 0.6891(5) 0.4535(4) 0.33743(13) 0.0436(7) Uani d . 1 . .
    H H2A 0.7840 0.5112 0.3645 0.052 Uiso calc R 1 . .
    C C3 0.7511(4) 0.4251(4) 0.27170(12) 0.0412(7) Uani d . 1 . .
    C C4 0.6111(6) 0.3517(4) 0.22810(15) 0.0534(9) Uani d . 1 . .
    H H4 0.4745 0.3146 0.2409 0.064 Uiso calc R 1 . .
    C C5 0.6728(7) 0.3333(5) 0.16566(16) 0.0640(11) Uani d . 1 . .
    H H5 0.5766 0.2870 0.1362 0.077 Uiso calc R 1 . .
    C C6 0.8751(7) 0.3834(5) 0.14733(17) 0.0636(11) Uani d . 1 . .
    H H6 0.9180 0.3671 0.1056 0.076 Uiso calc R 1 . .
    C C7 1.0158(6) 0.4572(5) 0.18932(16) 0.0630(10) Uani d . 1 . .
    H H7 1.1523 0.4940 0.1762 0.076 Uiso calc R 1 . .
    C C8 0.9527(5) 0.4761(4) 0.25132(15) 0.0536(9) Uani d . 1 . .
    H H8 1.0490 0.5248 0.2802 0.064 Uiso calc R 1 . .
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
    N1 0.0480(15) 0.0477(15) 0.0332(13) 0.0000(13) 0.0012(12) -0.0020(11)
    N2 0.0443(14) 0.0422(14) 0.0342(12) -0.0074(14) -0.0004(11) -0.0034(12)
    N3 0.061(2) 0.079(2) 0.0456(17) -0.0290(17) 0.0118(14) -0.0121(15)
    O1 0.0524(15) 0.0609(13) 0.0910(19) 0.0017(12) 0.0204(15) -0.0130(13)
    S1 0.0467(5) 0.0576(5) 0.0376(4) 0.0009(4) 0.0015(4) -0.0018(4)
    C1 0.0402(17) 0.0381(16) 0.0411(16) 0.0008(15) -0.0035(15) 0.0036(12)
    C2 0.0415(17) 0.0469(17) 0.0422(16) 0.0035(17) -0.0009(14) -0.0018(14)
    C3 0.0421(17) 0.0433(14) 0.0383(15) 0.0013(18) 0.0036(14) 0.0015(14)
    C4 0.056(2) 0.061(2) 0.0429(19) -0.0134(17) 0.0061(17) -0.0012(17)
    C5 0.083(3) 0.065(2) 0.044(2) -0.013(2) 0.0033(19) -0.0067(18)
    C6 0.086(3) 0.061(2) 0.043(2) 0.005(2) 0.017(2) 0.0038(18)
    C7 0.053(2) 0.080(3) 0.057(2) -0.002(2) 0.0154(18) 0.010(2)
    C8 0.050(2) 0.066(2) 0.0446(17) -0.0061(17) 0.0023(16) 0.0054(16)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    N1 C2 . 1.270(3) ?
    N1 N2 . 1.378(3) ?
    N2 C1 . 1.327(3) ?
    N2 H2 . 0.8600 ?
    N3 C1 . 1.310(4) ?
    N3 H3A . 0.8600 ?
    N3 H3B . 0.8600 ?
    O1 H1A . 0.8499 ?
    O1 H1B . 0.8499 ?
    S1 C1 . 1.695(3) ?
    C2 C3 . 1.457(4) ?
    C2 H2A . 0.9300 ?
    C3 C8 . 1.373(4) ?
    C3 C4 . 1.382(4) ?
    C4 C5 . 1.380(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.362(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.364(5) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.375(5) ?
    C7 H7 . 0.9300 ?
    C8 H8 . 0.9300 ?
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
    C2 N1 N2 . . 115.9(3) ?
    C1 N2 N1 . . 119.6(2) ?
    C1 N2 H2 . . 120.2 ?
    N1 N2 H2 . . 120.2 ?
    C1 N3 H3A . . 120.0 ?
    C1 N3 H3B . . 120.0 ?
    H3A N3 H3B . . 120.0 ?
    H1A O1 H1B . . 109.4 ?
    N3 C1 N2 . . 117.6(3) ?
    N3 C1 S1 . . 122.3(2) ?
    N2 C1 S1 . . 120.1(2) ?
    N1 C2 C3 . . 121.1(3) ?
    N1 C2 H2A . . 119.5 ?
    C3 C2 H2A . . 119.5 ?
    C8 C3 C4 . . 118.2(3) ?
    C8 C3 C2 . . 119.6(3) ?
    C4 C3 C2 . . 122.2(3) ?
    C5 C4 C3 . . 120.4(3) ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 H4 . . 119.8 ?
    C6 C5 C4 . . 119.7(4) ?
    C6 C5 H5 . . 120.2 ?
    C4 C5 H5 . . 120.2 ?
    C5 C6 C7 . . 121.0(3) ?
    C5 C6 H6 . . 119.5 ?
    C7 C6 H6 . . 119.5 ?
    C6 C7 C8 . . 118.9(3) ?
    C6 C7 H7 . . 120.5 ?
    C8 C7 H7 . . 120.5 ?
    C3 C8 C7 . . 121.7(3) ?
    C3 C8 H8 . . 119.2 ?
    C7 C8 H8 . . 119.2 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N3 H3A N1 . 0.86 2.26 2.613(4) 104.7
    N2 H2 O1 4_566 0.86 1.95 2.805(3) 170.7
    N3 H3B S1 4_456 0.86 2.57 3.423(3) 170.4
    O1 H1A S1 . 0.85 2.45 3.276(2) 163.5
    O1 H1B S1 4_566 0.85 2.44 3.284(2) 172.0
data_global
_journal_date_recd_electronic     2008-07-02
_journal_date_accepted     2008-07-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     o1597
_journal_page_last     o1597
_journal_paper_category     QO
_journal_coeditor_code     CV2428
_publ_contact_author_name     'Sheng-Jiu Gu'
_publ_contact_author_address
;
College of Pharmacy, Guilin Medical University,
Guilin, 541004, People's Republic of China
;
_publ_contact_author_email     gushengjiu2008@163.com
_publ_contact_author_fax     '86 635 8239121'
_publ_contact_author_phone     '86 635 8239325'
_publ_section_title
;
Benzaldehyde thiosemicarbazone monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Sheng-Jiu Gu'
;
College of Pharmacy, Guilin Medical University,
Guilin 541004, People's Republic of China
;
    'Xiao-Qiang Qin'
;
Department of  Chemistry,
Weifang Medical University,
Weifang Shandong Province 261053
People's Republic of China
;
    'Kai-Mei Zhu'
;
College of Pharmacy, Guilin Medical University,
Guilin 541004, People's Republic of China
;
