#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:38:59 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/06/7030663.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_7030663
loop_
_publ_author_name
'Kouroulis, K. N.'
'Hadjikakou, S. K.'
'Kourkoumelis, N.'
'Kubicki, M.'
'Male, L.'
'Hursthouse, M.'
'Skoulika, S.'
'Metsios, A. K.'
'Tyurin, V. Y.'
'Dolganov, A. V.'
'Milaeva, E. R.'
'Hadjiliadis, N.'
_publ_section_title
;
 Synthesis, structural characterization and in vitro cytotoxicity of
 new Au(III) and Au(I) complexes with thioamides
;
_journal_coden_ASTM              DTARAF
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10446
_journal_page_last               10456
_journal_paper_doi               10.1039/b909587j
_journal_year                    2009
_chemical_formula_sum            'C6 H5 N O5 S'
_chemical_formula_weight         203.17
_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                63.610(10)
_cell_angle_beta                 85.350(10)
_cell_angle_gamma                65.390(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7620(10)
_cell_length_b                   7.8400(10)
_cell_length_c                   8.7970(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      6.7
_cell_volume                     376.71(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1670
_diffrn_reflns_theta_full        68.93
_diffrn_reflns_theta_max         68.93
_diffrn_reflns_theta_min         5.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0915P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                1084
_reflns_number_total             1358
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002947
_cod_data_source_file            b909587j.txt
_cod_data_source_block           hatzi40a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        376.71(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030663
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_calc_flag
_atom_site_refinement_flags
S1 S 0.23352(13) 0.07686(13) 0.18521(11) 0.0241(3) Uani 1 d .
O1 O 0.1634(4) 0.0678(4) 0.3470(4) 0.0332(7) Uani 1 d .
O2 O 0.3812(5) 0.1753(4) 0.1221(4) 0.0390(7) Uani 1 d .
O3 O 0.0557(5) 0.1433(4) 0.0628(4) 0.0450(9) Uani 1 d .
O4 O 0.6397(4) -0.1685(5) 0.4742(4) 0.0375(7) Uani 1 d .
O5 O 0.9282(5) -0.2694(7) 0.3425(5) 0.0566(10) Uani 1 d .
C1 C 0.3989(5) -0.1925(5) 0.2255(4) 0.0189(7) Uani 1 d .
N2 N 0.3006(4) -0.2726(4) 0.1662(4) 0.0214(6) Uani 1 d .
H2 H 0.1669 -0.1951 0.1186 0.026 Uiso 1 calc R
C3 C 0.3979(6) -0.4653(6) 0.1766(5) 0.0273(8) Uani 1 d .
H3 H 0.3211 -0.5132 0.1345 0.033 Uiso 1 calc R
C4 C 0.6117(6) -0.5920(6) 0.2497(5) 0.0327(9) Uani 1 d .
H4 H 0.6818 -0.7270 0.2587 0.039 Uiso 1 calc R
C5 C 0.7215(6) -0.5144(6) 0.3103(5) 0.0320(9) Uani 1 d .
H5 H 0.8677 -0.5971 0.3577 0.038 Uiso 1 calc R
C6 C 0.6158(5) -0.3159(5) 0.3009(4) 0.0213(7) Uani 1 d .
C7 C 0.7453(5) -0.2439(6) 0.3722(5) 0.0258(8) Uani 1 d .
H1 H 0.724(10) -0.144(10) 0.523(9) 0.080 Uiso 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0247(5) 0.0213(5) 0.0275(5) -0.0145(4) -0.0060(3) -0.0055(3)
O1 0.0244(12) 0.0434(16) 0.0406(18) -0.0307(14) 0.0052(11) -0.0096(11)
O2 0.0539(17) 0.0356(15) 0.0421(18) -0.0193(13) 0.0073(14) -0.0302(14)
O3 0.0425(16) 0.0307(15) 0.052(2) -0.0223(14) -0.0266(14) 0.0023(12)
O4 0.0303(14) 0.0582(19) 0.0448(18) -0.0403(16) 0.0044(12) -0.0188(13)
O5 0.0356(16) 0.107(3) 0.072(3) -0.066(2) 0.0246(16) -0.0448(18)
C1 0.0202(15) 0.0254(17) 0.0164(17) -0.0130(14) 0.0040(12) -0.0108(13)
N2 0.0199(13) 0.0248(14) 0.0235(16) -0.0148(12) -0.0003(11) -0.0084(11)
C3 0.0339(18) 0.0301(19) 0.029(2) -0.0196(16) 0.0045(15) -0.0174(16)
C4 0.037(2) 0.0257(18) 0.035(2) -0.0185(16) 0.0010(16) -0.0076(16)
C5 0.0249(18) 0.0316(19) 0.034(2) -0.0179(16) -0.0056(15) -0.0020(15)
C6 0.0226(15) 0.0299(18) 0.0149(17) -0.0125(13) 0.0029(12) -0.0118(14)
C7 0.0216(16) 0.0350(19) 0.0235(19) -0.0151(15) 0.0010(13) -0.0121(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O3 S1 O2 115.8(2)
O3 S1 O1 112.69(18)
O2 S1 O1 114.40(16)
O3 S1 C1 102.60(15)
O2 S1 C1 103.50(16)
O1 S1 C1 106.09(16)
C7 O4 H1 110(4)
N2 C1 C6 118.4(3)
N2 C1 S1 114.7(2)
C6 C1 S1 126.8(3)
C3 N2 C1 124.0(3)
C3 N2 H2 118.0
C1 N2 H2 118.0
N2 C3 C4 119.5(3)
N2 C3 H3 120.2
C4 C3 H3 120.2
C3 C4 C5 118.5(3)
C3 C4 H4 120.7
C5 C4 H4 120.7
C6 C5 C4 120.8(3)
C6 C5 H5 119.6
C4 C5 H5 119.6
C5 C6 C1 118.8(3)
C5 C6 C7 117.7(3)
C1 C6 C7 123.5(3)
O5 C7 O4 126.2(3)
O5 C7 C6 121.6(3)
O4 C7 C6 112.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O3 1.437(3)
S1 O2 1.439(3)
S1 O1 1.444(3)
S1 C1 1.808(3)
O4 C7 1.296(4)
O4 H1 0.86(7)
O5 C7 1.194(4)
C1 N2 1.343(4)
C1 C6 1.390(4)
N2 C3 1.335(4)
N2 H2 0.8600
C3 C4 1.370(5)
C3 H3 0.9300
C4 C5 1.391(5)
C4 H4 0.9300
C5 C6 1.381(5)
C5 H5 0.9300
C6 C7 1.515(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O3 S1 C1 N2 -12.9(3)
O2 S1 C1 N2 -133.7(3)
O1 S1 C1 N2 105.5(3)
O3 S1 C1 C6 163.1(3)
O2 S1 C1 C6 42.3(4)
O1 S1 C1 C6 -78.5(3)
C6 C1 N2 C3 0.7(5)
S1 C1 N2 C3 177.1(3)
C1 N2 C3 C4 -0.8(6)
N2 C3 C4 C5 -0.4(6)
C3 C4 C5 C6 1.6(6)
C4 C5 C6 C1 -1.7(6)
C4 C5 C6 C7 179.0(4)
N2 C1 C6 C5 0.6(5)
S1 C1 C6 C5 -175.4(3)
N2 C1 C6 C7 179.8(3)
S1 C1 C6 C7 3.9(5)
C5 C6 C7 O5 45.0(6)
C1 C6 C7 O5 -134.2(4)
C5 C6 C7 O4 -130.6(4)
C1 C6 C7 O4 50.1(5)
