#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/53/7015371.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_7015371
loop_
_publ_author_name
'Basu, Arghya'
'Das, Gopal'
_publ_section_title
;
 Oxidative cyclization of thiosemicarbazone: an optical and turn-on
 fluorescent chemodosimeter for Cu(II).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2837
_journal_page_last               2843
_journal_paper_doi               10.1039/c0dt01549k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H15 N3 S'
_chemical_formula_weight         257.36
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.898(7)
_cell_angle_beta                 99.319(7)
_cell_angle_gamma                113.365(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8572(9)
_cell_length_b                   8.9640(9)
_cell_length_c                   9.6791(10)
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.94
_cell_volume                     675.52(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10475
_diffrn_reflns_theta_full        34.40
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             272.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                5284
_reflns_number_total             5694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01549k.txt
_cod_data_source_block           L1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        675.52(12)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7015371
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
S1 S -0.16157(8) 0.07203(10) 0.36004(8) 0.0573(3) Uani 1 1 d . . .
C1 C -0.1212(3) 0.2320(3) 0.0951(3) 0.0479(6) Uani 1 1 d . . .
C8 C -0.0198(4) 0.5326(4) 0.2169(3) 0.0598(7) Uani 1 1 d . . .
H8 H 0.0673 0.5296 0.2827 0.072 Uiso 1 1 calc R . .
C4 C -0.3846(4) 0.2467(5) -0.0907(3) 0.0680(9) Uani 1 1 d . . .
H4 H -0.4741 0.2500 -0.1533 0.082 Uiso 1 1 calc R . .
C5 C -0.2761(5) 0.5496(5) 0.0226(4) 0.0720(10) Uani 1 1 d . . .
H5 H -0.3602 0.5575 -0.0429 0.086 Uiso 1 1 calc R . .
C2 C -0.2363(5) 0.0947(4) -0.0072(4) 0.0684(8) Uani 1 1 d . . .
H2 H -0.2258 -0.0053 -0.0161 0.082 Uiso 1 1 calc R . .
C3 C -0.3708(4) 0.1022(5) -0.0996(4) 0.0772(10) Uani 1 1 d . . .
H3 H -0.4510 0.0063 -0.1674 0.093 Uiso 1 1 calc R . .
C6 C -0.1678(6) 0.6833(5) 0.1245(5) 0.0870(12) Uani 1 1 d . . .
H6 H -0.1776 0.7835 0.1299 0.104 Uiso 1 1 calc R . .
C7 C -0.0381(6) 0.6770(5) 0.2248(5) 0.0836(11) Uani 1 1 d . . .
H7 H 0.0355 0.7720 0.2969 0.100 Uiso 1 1 calc R . .
C9 C -0.1326(3) 0.3870(3) 0.1090(3) 0.0459(6) Uani 1 1 d . . .
C10 C -0.2664(3) 0.3930(4) 0.0112(3) 0.0537(7) Uani 1 1 d . . .
N2 N 0.1660(3) 0.1795(3) 0.3770(3) 0.0500(5) Uani 1 1 d . . .
N1 N 0.0190(3) 0.2271(3) 0.1871(3) 0.0582(6) Uani 1 1 d . . .
N3 N 0.3091(3) 0.2630(3) 0.3295(2) 0.0515(5) Uani 1 1 d . . .
C11 C 0.0144(3) 0.1636(3) 0.3036(3) 0.0444(5) Uani 1 1 d . . .
C14 C 0.6055(4) 0.3775(5) 0.3487(4) 0.0696(9) Uani 1 1 d . . .
H14B H 0.5718 0.4129 0.2651 0.104 Uiso 1 1 calc R . .
H14A H 0.6580 0.3051 0.3239 0.104 Uiso 1 1 calc R . .
H14C H 0.6848 0.4737 0.4233 0.104 Uiso 1 1 calc R . .
C12 C 0.4533(3) 0.2854(3) 0.4010(3) 0.0500(6) Uani 1 1 d . . .
C13 C 0.4843(4) 0.2307(6) 0.5345(5) 0.0969(15) Uani 1 1 d . . .
H13A H 0.4280 0.2654 0.6008 0.145 Uiso 1 1 calc R . .
H13B H 0.6040 0.2802 0.5775 0.145 Uiso 1 1 calc R . .
H13C H 0.4410 0.1109 0.5121 0.145 Uiso 1 1 calc R . .
H1N H 0.112(4) 0.274(4) 0.179(3) 0.054(8) Uiso 1 1 d . . .
H2N H 0.158(4) 0.120(4) 0.438(4) 0.063(9) 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
_geom_angle_publ_flag
C2 C1 C9 120.8(3) . . ?
C2 C1 N1 121.0(3) . . ?
C9 C1 N1 118.2(2) . . ?
C7 C8 C9 120.3(3) . . ?
C3 C4 C10 121.2(3) . . ?
C6 C5 C10 121.2(3) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.4(3) . . ?
C5 C6 C7 121.2(3) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 C1 123.2(2) . . ?
C10 C9 C1 117.7(2) . . ?
C4 C10 C9 119.4(3) . . ?
C4 C10 C5 122.7(3) . . ?
C9 C10 C5 117.9(3) . . ?
C11 N2 N3 118.4(2) . . ?
C11 N1 C1 126.0(2) . . ?
C12 N3 N2 119.1(2) . . ?
N1 C11 N2 115.1(2) . . ?
N1 C11 S1 124.3(2) . . ?
N2 C11 S1 120.65(19) . . ?
N3 C12 C13 125.4(2) . . ?
N3 C12 C14 118.1(2) . . ?
C13 C12 C14 116.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.674(3) . ?
C1 C2 1.354(4) . ?
C1 C9 1.420(4) . ?
C1 N1 1.427(3) . ?
C8 C7 1.359(5) . ?
C8 C9 1.414(4) . ?
C4 C3 1.339(5) . ?
C4 C10 1.401(5) . ?
C5 C6 1.321(6) . ?
C5 C10 1.429(5) . ?
C2 C3 1.400(5) . ?
C6 C7 1.405(6) . ?
C9 C10 1.417(4) . ?
N2 C11 1.356(3) . ?
N2 N3 1.386(3) . ?
N1 C11 1.338(3) . ?
N3 C12 1.272(3) . ?
C14 C12 1.491(4) . ?
C12 C13 1.474(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652812
