#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000254.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_7000254
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Liu, Yan-Cheng'
'Liu, Li-Min'
'Wang, Heng-Shan'
'Qin, San-Hai'
'Wang, Bo-Long'
'Bian, He-Dong'
'Yang, Bin'
'Fun, Hoong-Kun'
'Liu, Hua-Gang'
'Liang, Hong'
'Orvig, Chris'
_publ_section_title
;
 Potential new inorganic antitumour agents from combining the
 anticancer traditional Chinese medicine (TCM) liriodenine with metal
 ions, and DNA binding studies
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              262
_journal_page_last               272
_journal_paper_doi               10.1039/b813363h
_journal_year                    2009
_chemical_formula_sum            'C19 H15 Cl2 N O4 Pt S'
_chemical_formula_weight         619.37
_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                109.749(2)
_cell_angle_beta                 102.533(2)
_cell_angle_gamma                100.9460(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4271(2)
_cell_length_b                   10.7087(3)
_cell_length_c                   11.8244(5)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.11
_cell_volume                     939.29(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11731
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0251
_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)+(0.0220P)²+3.6793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                3023
_reflns_number_total             3312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813363h.txt
_cod_data_source_block           lyc017m
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        939.28(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000254
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
Pt1 Pt 0.24512(3) 0.22240(2) 0.482895(19) 0.01616(8) Uani 1 1 d . . .
S1 S 0.50372(17) 0.21476(13) 0.47846(12) 0.0173(3) Uani 1 1 d . . .
Cl1 Cl -0.02451(17) 0.23618(13) 0.48608(12) 0.0205(3) Uani 1 1 d . . .
Cl2 Cl 0.35691(17) 0.39443(13) 0.68280(12) 0.0219(3) Uani 1 1 d . . .
N1 N 0.1344(5) 0.0551(4) 0.3118(4) 0.0140(9) Uani 1 1 d . . .
O1 O -0.0221(5) -0.4644(4) -0.1995(3) 0.0224(8) Uani 1 1 d . . .
O2 O 0.1464(5) -0.2782(4) -0.2151(3) 0.0187(8) Uani 1 1 d . . .
O3 O 0.2752(5) 0.2841(4) 0.2688(3) 0.0181(8) Uani 1 1 d . . .
O4 O 0.5141(5) 0.1052(4) 0.3687(3) 0.0196(8) Uani 1 1 d . . .
C1 C 0.0354(7) -0.0563(5) 0.3190(5) 0.0187(11) Uani 1 1 d . . .
H1A H 0.0080 -0.0452 0.3932 0.022 Uiso 1 1 calc R . .
C2 C -0.0259(7) -0.1842(5) 0.2218(5) 0.0189(11) Uani 1 1 d . . .
H2A H -0.0954 -0.2570 0.2302 0.023 Uiso 1 1 calc R . .
C3 C 0.0156(6) -0.2057(5) 0.1100(5) 0.0145(10) Uani 1 1 d . . .
C4 C -0.0389(7) -0.3385(5) 0.0098(5) 0.0180(11) Uani 1 1 d . . .
H4A H -0.1055 -0.4151 0.0151 0.022 Uiso 1 1 calc R . .
C5 C 0.0106(7) -0.3486(5) -0.0937(5) 0.0161(11) Uani 1 1 d . . .
C6 C 0.0415(8) -0.4168(5) -0.2868(5) 0.0230(12) Uani 1 1 d . . .
H6A H 0.1065 -0.4750 -0.3252 0.028 Uiso 1 1 calc R . .
H6B H -0.0519 -0.4197 -0.3531 0.028 Uiso 1 1 calc R . .
C7 C 0.1122(6) -0.2339(5) -0.1029(4) 0.0147(10) Uani 1 1 d . . .
C8 C 0.1667(6) -0.1015(5) -0.0118(5) 0.0148(10) Uani 1 1 d . . .
C9 C 0.2722(6) 0.0188(5) -0.0198(5) 0.0159(10) Uani 1 1 d . . .
C10 C 0.3290(7) 0.0104(5) -0.1252(5) 0.0188(11) Uani 1 1 d . . .
H10A H 0.3007 -0.0745 -0.1926 0.023 Uiso 1 1 calc R . .
C11 C 0.4263(7) 0.1275(6) -0.1290(5) 0.0227(12) Uani 1 1 d . . .
H11A H 0.4631 0.1202 -0.1990 0.027 Uiso 1 1 calc R . .
C12 C 0.4698(7) 0.2554(6) -0.0302(5) 0.0224(12) Uani 1 1 d . . .
H12A H 0.5347 0.3335 -0.0343 0.027 Uiso 1 1 calc R . .
C13 C 0.4162(7) 0.2664(5) 0.0743(5) 0.0190(11) Uani 1 1 d . . .
H13A H 0.4468 0.3518 0.1415 0.023 Uiso 1 1 calc R . .
C14 C 0.3156(6) 0.1486(5) 0.0794(5) 0.0153(10) Uani 1 1 d . . .
C15 C 0.2573(6) 0.1674(5) 0.1902(5) 0.0148(10) Uani 1 1 d . . .
C16 C 0.1682(6) 0.0398(5) 0.2020(5) 0.0148(10) Uani 1 1 d . . .
C17 C 0.1174(6) -0.0884(5) 0.1004(4) 0.0127(10) Uani 1 1 d . . .
C18 C 0.6238(7) 0.2036(6) 0.6167(5) 0.0243(12) Uani 1 1 d . . .
H18A H 0.5716 0.1184 0.6214 0.036 Uiso 1 1 calc R . .
H18B H 0.6273 0.2802 0.6898 0.036 Uiso 1 1 calc R . .
H18C H 0.7372 0.2062 0.6135 0.036 Uiso 1 1 calc R . .
C19 C 0.6241(7) 0.3761(5) 0.4893(5) 0.0224(12) Uani 1 1 d . . .
H19A H 0.7368 0.3723 0.4887 0.034 Uiso 1 1 calc R . .
H19B H 0.6295 0.4484 0.5663 0.034 Uiso 1 1 calc R . .
H19C H 0.5710 0.3949 0.4188 0.034 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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
N1 Pt1 S1 92.46(12) . . ?
N1 Pt1 Cl2 174.11(12) . . ?
S1 Pt1 Cl2 89.76(5) . . ?
N1 Pt1 Cl1 88.00(12) . . ?
S1 Pt1 Cl1 178.28(5) . . ?
Cl2 Pt1 Cl1 89.94(5) . . ?
N1 Pt1 O3 65.93(13) . . ?
S1 Pt1 O3 76.29(8) . . ?
Cl2 Pt1 O3 119.92(8) . . ?
Cl1 Pt1 O3 102.41(8) . . ?
O4 S1 C19 108.3(2) . . ?
O4 S1 C18 108.3(2) . . ?
C19 S1 C18 101.2(3) . . ?
O4 S1 Pt1 115.77(16) . . ?
C19 S1 Pt1 110.11(19) . . ?
C18 S1 Pt1 112.0(2) . . ?
C16 N1 C1 118.4(4) . . ?
C16 N1 Pt1 127.1(3) . . ?
C1 N1 Pt1 113.9(3) . . ?
C5 O1 C6 105.6(4) . . ?
C7 O2 C6 107.1(4) . . ?
C15 O3 Pt1 101.0(3) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 C17 117.4(4) . . ?
C4 C3 C17 121.0(4) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 H4A 121.6 . . ?
C3 C4 H4A 121.6 . . ?
C4 C5 O1 127.6(5) . . ?
C4 C5 C7 122.3(5) . . ?
O1 C5 C7 110.1(4) . . ?
O2 C6 O1 106.6(4) . . ?
O2 C6 H6A 110.4 . . ?
O1 C6 H6A 110.4 . . ?
O2 C6 H6B 110.4 . . ?
O1 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
O2 C7 C8 127.2(5) . . ?
O2 C7 C5 108.3(4) . . ?
C8 C7 C5 124.5(5) . . ?
C7 C8 C17 114.2(4) . . ?
C7 C8 C9 125.2(4) . . ?
C17 C8 C9 120.5(4) . . ?
C14 C9 C10 118.2(5) . . ?
C14 C9 C8 119.1(4) . . ?
C10 C9 C8 122.7(5) . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C9 C14 C13 120.5(5) . . ?
C9 C14 C15 121.8(5) . . ?
C13 C14 C15 117.7(5) . . ?
O3 C15 C14 121.6(4) . . ?
O3 C15 C16 121.1(4) . . ?
C14 C15 C16 117.3(4) . . ?
N1 C16 C17 122.2(4) . . ?
N1 C16 C15 117.5(4) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C17 C3 118.7(4) . . ?
C16 C17 C8 120.3(4) . . ?
C3 C17 C8 121.1(4) . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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
Pt1 N1 2.066(4) . ?
Pt1 S1 2.2075(13) . ?
Pt1 Cl2 2.3022(13) . ?
Pt1 Cl1 2.3124(13) . ?
Pt1 O3 2.873(3) . ?
S1 O4 1.459(4) . ?
S1 C19 1.778(5) . ?
S1 C18 1.780(5) . ?
N1 C16 1.353(6) . ?
N1 C1 1.359(7) . ?
O1 C5 1.361(6) . ?
O1 C6 1.450(7) . ?
O2 C7 1.365(6) . ?
O2 C6 1.425(6) . ?
O3 C15 1.237(6) . ?
C1 C2 1.369(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.397(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.419(7) . ?
C3 C17 1.433(7) . ?
C4 C5 1.354(7) . ?
C4 H4A 0.9300 . ?
C5 C7 1.409(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.374(7) . ?
C8 C17 1.445(7) . ?
C8 C9 1.464(7) . ?
C9 C14 1.400(7) . ?
C9 C10 1.411(7) . ?
C10 C11 1.382(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.462(7) . ?
C15 C16 1.495(7) . ?
C16 C17 1.396(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 S1 O4 -0.4(2) . . . . ?
Cl2 Pt1 S1 O4 174.11(17) . . . . ?
O3 Pt1 S1 O4 -64.93(18) . . . . ?
N1 Pt1 S1 C19 122.8(2) . . . . ?
Cl2 Pt1 S1 C19 -62.6(2) . . . . ?
O3 Pt1 S1 C19 58.3(2) . . . . ?
N1 Pt1 S1 C18 -125.4(2) . . . . ?
Cl2 Pt1 S1 C18 49.2(2) . . . . ?
O3 Pt1 S1 C18 170.2(2) . . . . ?
S1 Pt1 N1 C16 -53.0(4) . . . . ?
Cl1 Pt1 N1 C16 125.3(4) . . . . ?
O3 Pt1 N1 C16 20.8(4) . . . . ?
S1 Pt1 N1 C1 117.4(3) . . . . ?
Cl1 Pt1 N1 C1 -64.3(3) . . . . ?
O3 Pt1 N1 C1 -168.8(4) . . . . ?
N1 Pt1 O3 C15 -22.5(3) . . . . ?
S1 Pt1 O3 C15 76.6(3) . . . . ?
Cl2 Pt1 O3 C15 158.2(3) . . . . ?
Cl1 Pt1 O3 C15 -104.6(3) . . . . ?
C16 N1 C1 C2 2.6(8) . . . . ?
Pt1 N1 C1 C2 -168.7(4) . . . . ?
N1 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 176.9(5) . . . . ?
C1 C2 C3 C17 -2.5(7) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
C17 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 O1 178.3(5) . . . . ?
C3 C4 C5 C7 0.4(7) . . . . ?
C6 O1 C5 C4 173.5(5) . . . . ?
C6 O1 C5 C7 -8.3(6) . . . . ?
C7 O2 C6 O1 -15.0(5) . . . . ?
C5 O1 C6 O2 14.2(5) . . . . ?
C6 O2 C7 C8 -170.6(5) . . . . ?
C6 O2 C7 C5 10.0(5) . . . . ?
C4 C5 C7 O2 177.3(5) . . . . ?
O1 C5 C7 O2 -0.9(6) . . . . ?
C4 C5 C7 C8 -2.1(8) . . . . ?
O1 C5 C7 C8 179.7(4) . . . . ?
O2 C7 C8 C17 -176.6(5) . . . . ?
C5 C7 C8 C17 2.7(7) . . . . ?
O2 C7 C8 C9 0.8(8) . . . . ?
C5 C7 C8 C9 -179.9(5) . . . . ?
C7 C8 C9 C14 178.7(5) . . . . ?
C17 C8 C9 C14 -4.1(7) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C17 C8 C9 C10 177.6(5) . . . . ?
C14 C9 C10 C11 0.7(8) . . . . ?
C8 C9 C10 C11 179.0(5) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C10 C9 C14 C13 -1.3(7) . . . . ?
C8 C9 C14 C13 -179.7(5) . . . . ?
C10 C9 C14 C15 177.9(5) . . . . ?
C8 C9 C14 C15 -0.6(7) . . . . ?
C12 C13 C14 C9 1.5(8) . . . . ?
C12 C13 C14 C15 -177.7(5) . . . . ?
Pt1 O3 C15 C14 -159.9(4) . . . . ?
Pt1 O3 C15 C16 22.8(5) . . . . ?
C9 C14 C15 O3 -169.6(5) . . . . ?
C13 C14 C15 O3 9.6(7) . . . . ?
C9 C14 C15 C16 7.9(7) . . . . ?
C13 C14 C15 C16 -172.9(4) . . . . ?
C1 N1 C16 C17 -5.6(7) . . . . ?
Pt1 N1 C16 C17 164.4(4) . . . . ?
C1 N1 C16 C15 172.0(4) . . . . ?
Pt1 N1 C16 C15 -18.0(6) . . . . ?
O3 C15 C16 N1 -11.3(7) . . . . ?
C14 C15 C16 N1 171.3(4) . . . . ?
O3 C15 C16 C17 166.4(5) . . . . ?
C14 C15 C16 C17 -11.1(7) . . . . ?
N1 C16 C17 C3 4.6(7) . . . . ?
C15 C16 C17 C3 -173.0(4) . . . . ?
N1 C16 C17 C8 -175.6(5) . . . . ?
C15 C16 C17 C8 6.9(7) . . . . ?
C2 C3 C17 C16 -0.4(7) . . . . ?
C4 C3 C17 C16 -179.7(4) . . . . ?
C2 C3 C17 C8 179.8(5) . . . . ?
C4 C3 C17 C8 0.4(7) . . . . ?
C7 C8 C17 C16 178.3(4) . . . . ?
C9 C8 C17 C16 0.8(7) . . . . ?
C7 C8 C17 C3 -1.9(7) . . . . ?
C9 C8 C17 C3 -179.4(4) . . . . ?
