#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010447.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_2010447
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  330
_journal_page_last  333
_publ_section_title
;
3,4,5-Trimethoxybenzaldehyde Thiosemicarbazone Monohydrate
;
loop_
_publ_author_name
  'Kokila, M.K.'
  'Puttaraja'
  'Kulkarni, M.V.'
  'Thampi, S.'
_chemical_formula_moiety  'C11 H15 N3 O3 S1,H2 O1'
_chemical_formula_sum            'C11 H17 N3 O4 S'
_[local]_cod_chemical_formula_sum_orig 'C11 H17 N3 O4 S1'
_chemical_formula_weight  287.33
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  7.4280(10)
_cell_length_b  9.6520(10)
_cell_length_c  11.102(2)
_cell_angle_alpha  73.29(2)
_cell_angle_beta  70.89(2)
_cell_angle_gamma  70.49(2)
_cell_volume  694.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  300
_exptl_crystal_density_diffrn  1.374
_exptl_crystal_density_meas  1.359
_refine_ls_R_factor_obs  0.036
_refine_ls_wR_factor_obs  0.039
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S .28610(10)
  .20320(10)
  .07250(10)
  O(W) .1342(3) .65140(10)
  .0194
  O(1) .7992(2) 1.0191(2) -.5415(2)
  O(2) .9153(2) .5923(2) -.70170(10)
  O(3) .9685(2) .8582(2) -.7312(3)
  N(1) .5518(3) .4656(2) -.2180(2)
  N(2) .4337(3) .4147(2) -.1003(2)
  N(3) .6005(3) .1768(2) -.1294(2)
  C(1) .6442(3) .6724(2) -.3755(2)
  C(2) .7278(3) .5934(2) -.4767(2)
  C(3) .8300(3) .6583(2) -.5956(2)
  C(4) .8541(3) .8014(2) -.6149(2)
  C(5) .7683(3) .8808(2) -.5141(2)
  C(6) .6630(3) .8167(2) -.3956(2)
  C(7) .5376(3) .6062(2) -.2484(2)
  C(8) .4505(3) .2667(2) -.0607(2)
  C(9) .8925(4) .4471(3) -.6876(3)
  C(10) .8611(5) .9752(4) -.8148(3)
  C(11) .7267(4) 1.0985(3) -.4373(3)
  H(2) .711(3) .494(3) -.460(2)
  H(6) .613(4) .865(3) -.325(3)
  H(7) .454(4) .671(3) -.189(3)
  H(N2) .335(4) .475(3) -.055(3)
  H(N3A) .699(4) .218(3) -.199(3)
  H(N3B) .609(5) .082(4) -.099(3)
  H(9A) .940(4) .375(3) -.612(3)
  H(9B) .747(4) .449(3) -.661(3)
  H(9C) .950(5) .425(3) -.780(3)
  H(10A) .790(6) .925(4) -.842(4)
  H(10B) .781(6) 1.054(4) -.770(4)
  H(10C) .956(5) 1.012(4) -.888(3)
  H(11A) .575(4) 1.118(3) -.400(3)
  H(11B) .783(4) 1.038(3) -.359(3)
  H(11C) .780(4) 1.192(3) -.475(3)
  H(OWA) .250(6) .667(4) -.033(4)
  H(OWB) .081(6) .692(4) .083(3)
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
  S 0.0445(3) 0.0310(3) 0.0266(3) -0.0137(2)  0.0063(2)  -0.0018(2)
  O(W) 0.0522(11) 0.0554(11) 0.0429(10) -0.0027(8) -0.0001(9) -0.0125(8)
  O(1) 0.0507(9) 0.0324(8) 0.0347(8) -0.0191(7) -0.0002(7) -0.0039(6)
  O(2) 0.0566(10) 0.0398(9) 0.0269(7) -0.0132(7) 0.0037(7) -0.0116(6)
  O(3) 0.0426(9) 0.0423(9) 0.0270(7) -0.0126(7) 0.0059(6) 0.0013(6)
  N(1) 0.0388(10) 0.0334(9) 0.0247(8) -0.0132(7) 0.0013(7) -0.0020(7)
  N(2) 0.0431(10) 0.0285(9) 0.0264(8) -0.0112(8) 0.0048(7) -0.0036(7)
  N(3) 0.0564(13) 0.0302(10) 0.0453(11) -0.0147(9) 0.0158(10) -0.0090(8)
  C(1) 0.0317(10) 0.0314(10) 0.0261(9) -0.0085(8) -0.0033(8) -0.0031(8)
  C(2) 0.0393(11) 0.0297(11) 0.0280(10) -0.0107(9) -0.0033(8) -0.0041(8)
  C(3) 0.0356(11) 0.0350(11) 0.0236(9) -0.0064(8) -0.0019(8) -0.0064(8)
  C(4) 0.0330(11) 0.0348(11) 0.0235(9) -0.0095(8) 0.0002(8) -0.0011(8)
  C(5) 0.0324(10) 0.0289(10) 0.0310(10) -0.0088(8) -0.0053(8) -0.0026(8)
  C(6) 0.0358(11) 0.0314(10) 0.0250(9) -0.0090(8) -0.0018(8) -0.0055(8)
  C(7) 0.0372(11) 0.0321(11) 0.0265(10) -0.0109(9) -0.0016(8) -0.0046(8)
  C(8) 0.0405(12) 0.0324(11) 0.0262(9) -0.0128(9) -0.0036(8) -0.0046(8)
  C(9) 0.0547(16) 0.0457(14) 0.0429(14) -0.0126(12) -0.0051(12) -0.0186(11)
  C(10) 0.075(2)  0.0601(18) 0.0311(13) -0.0097(15) -0.0041(13) 0.0099(12)
  C(11) 0.0541(15) 0.0376(13) 0.0477(14) -0.0165(11) -0.0039(12) -0.0141(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S C(8) 1.688(2) yes
  C(2) C(3) 1.378(3) yes
  O(1) C(5) 1.361(2) yes
  O(1) C(11) 1.429(3) yes
  O(2) C(3) 1.367(2) yes
  O(2) C(9) 1.426(3) yes
  O(3) C(10) 1.434(3) yes
  N(1) C(7) 1.277(3) yes
  N(3) C(8) 1.325(3) yes
  C(1) C(2) 1.396(3) yes
  C(1) C(6) 1.392(3) yes
  C(3) C(4) 1.398(3) yes
  C(4) C(5) 1.396(3) yes
  C(5) C(6) 1.380(3) yes
  O(3) C(4) 1.370(2) yes
  N(1) N(2) 1.374(2) yes
  N(2) C(8) 1.343(3) yes
  C(1) C(7) 1.454(3) yes
_cod_database_code 2010447