#------------------------------------------------------------------------------
#$Date: 2017-05-18 08:15:22 +0300 (Thu, 18 May 2017) $
#$Revision: 196754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228281.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_7228281
loop_
_publ_author_name
'Lin, Xu-Dong'
'Liu, Ya-Hong'
'Xie, Cheng-Zhi'
'Bao, Wei-Guo'
'Shen, Jun'
'Xu, Jing-Yuan'
_publ_section_title
;
 Three Pt(ii) complexes based on thiosemicarbazone: synthesis, HSA
 interaction, cytotoxicity, apoptosis and cell cycle arrest
;
_journal_issue                   42
_journal_name_full               'RSC Adv.'
_journal_page_first              26478
_journal_paper_doi               10.1039/C7RA04443G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C8 H9 Cl N4 Pt S'
_chemical_formula_weight         423.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4429(7)
_cell_length_b                   13.5839(13)
_cell_length_c                   10.5375(10)
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1060.16(17)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13436
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.653
_exptl_absorpt_correction_T_max  0.3422
_exptl_absorpt_correction_T_min  0.2339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0161
_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)+(0.0272P)²+0.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                2260
_reflns_number_total             2437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra04443g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7228281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pt1 Pt 0.185383(13) 1.045881(7) 0.396746(9) 0.01114(5) Uani 1 1 d .
C7 C 0.4281(4) 1.0320(2) 0.7791(3) 0.0177(6) Uani 1 1 d .
H7A H 0.4384 1.1031 0.7939 0.027 Uiso 1 1 calc R
H7B H 0.5485 1.0021 0.7893 0.027 Uiso 1 1 calc R
H7C H 0.3533 1.0028 0.8408 0.027 Uiso 1 1 calc R
S1 S 0.16502(9) 1.20898(5) 0.35774(7) 0.01477(14) Uani 1 1 d .
Cl1 Cl 0.06385(9) 0.99730(5) 0.19489(6) 0.01760(14) Uani 1 1 d .
N3 N 0.3220(3) 1.18118(19) 0.6018(2) 0.0151(5) Uani 1 1 d .
N2 N 0.2922(3) 1.08434(16) 0.5660(2) 0.0118(4) Uani 1 1 d .
N4 N 0.2945(3) 1.33926(16) 0.5303(2) 0.0184(5) Uani 1 1 d .
H4A H 0.3445 1.3598 0.6047 0.022 Uiso 1 1 calc R
H4B H 0.2608 1.3821 0.4699 0.022 Uiso 1 1 calc R
C5 C 0.3097(3) 0.9141(2) 0.5968(2) 0.0135(6) Uani 1 1 d .
C3 C 0.3228(3) 0.7380(2) 0.6072(3) 0.0186(6) Uani 1 1 d .
H3B H 0.3525 0.6790 0.6529 0.022 Uiso 1 1 calc R
N1 N 0.2345(3) 0.90943(16) 0.4736(2) 0.0136(4) Uani 1 1 d .
C8 C 0.2695(4) 1.24230(19) 0.5087(3) 0.0144(5) Uani 1 1 d .
C6 C 0.3433(4) 1.0136(2) 0.6478(3) 0.0130(5) Uani 1 1 d .
C4 C 0.3540(4) 0.82919(19) 0.6658(3) 0.0151(5) Uani 1 1 d .
H4C H 0.4050 0.8331 0.7519 0.018 Uiso 1 1 calc R
C2 C 0.2484(4) 0.7343(2) 0.4823(3) 0.0187(6) Uani 1 1 d .
H2A H 0.2275 0.6727 0.4407 0.022 Uiso 1 1 calc R
C1 C 0.2045(4) 0.8212(2) 0.4179(3) 0.0166(6) Uani 1 1 d .
H1A H 0.1517 0.8184 0.3321 0.020 Uiso 1 1 calc R
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
Pt1 0.01186(7) 0.00874(7) 0.01287(7) -0.00051(3) 0.00156(5) 0.00027(3)
C7 0.0206(16) 0.0173(13) 0.0150(14) -0.0003(10) 0.0006(12) -0.0006(11)
S1 0.0182(3) 0.0097(3) 0.0161(3) 0.0009(2) 0.0005(3) 0.0008(2)
Cl1 0.0207(3) 0.0139(3) 0.0173(3) -0.0023(2) -0.0025(3) 0.0011(3)
N3 0.0192(14) 0.0097(12) 0.0166(13) -0.0024(8) 0.0018(11) -0.0029(8)
N2 0.0148(11) 0.0076(11) 0.0133(10) -0.0020(9) 0.0024(8) -0.0015(9)
N4 0.0274(13) 0.0099(11) 0.0175(12) -0.0005(9) 0.0007(10) -0.0005(9)
C5 0.0128(14) 0.0111(15) 0.0174(14) 0.0003(10) 0.0047(11) 0.0000(10)
C3 0.0179(15) 0.0126(14) 0.0260(16) 0.0056(10) 0.0062(13) 0.0017(10)
N1 0.0126(11) 0.0112(11) 0.0171(11) 0.0006(9) 0.0029(9) -0.0003(9)
C8 0.0138(13) 0.0134(13) 0.0167(13) -0.0015(10) 0.0050(10) -0.0014(10)
C6 0.0119(13) 0.0135(13) 0.0138(13) 0.0014(11) 0.0019(10) 0.0005(11)
C4 0.0142(13) 0.0140(13) 0.0172(13) 0.0034(10) 0.0018(10) 0.0022(10)
C2 0.0211(14) 0.0120(13) 0.0239(15) -0.0019(11) 0.0073(12) 0.0004(11)
C1 0.0199(14) 0.0129(13) 0.0175(13) -0.0015(10) 0.0039(11) 0.0002(11)
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'
S S 0.1246 0.1234 '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'
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
N2 Pt1 N1 80.77(9)
N2 Pt1 S1 85.27(7)
N1 Pt1 S1 166.02(7)
N2 Pt1 Cl1 178.59(7)
N1 Pt1 Cl1 98.25(6)
S1 Pt1 Cl1 95.69(2)
C8 S1 Pt1 94.14(9)
C8 N3 N2 111.7(2)
C6 N2 N3 119.1(2)
C6 N2 Pt1 117.8(2)
N3 N2 Pt1 123.00(17)
N1 C5 C4 120.9(3)
N1 C5 C6 115.5(3)
C4 C5 C6 123.5(2)
C2 C3 C4 119.4(3)
C1 N1 C5 119.5(2)
C1 N1 Pt1 128.41(19)
C5 N1 Pt1 112.06(18)
N3 C8 N4 117.8(3)
N3 C8 S1 125.8(2)
N4 C8 S1 116.5(2)
N2 C6 C5 113.8(3)
N2 C6 C7 123.7(3)
C5 C6 C7 122.5(2)
C5 C4 C3 119.1(3)
C3 C2 C1 119.3(3)
N1 C1 C2 121.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 N2 1.951(2)
Pt1 N1 2.041(2)
Pt1 S1 2.2557(7)
Pt1 Cl1 2.3233(7)
C7 C6 1.484(4)
S1 C8 1.759(3)
N3 C8 1.315(3)
N3 N2 1.380(3)
N2 C6 1.321(4)
N4 C8 1.346(3)
C5 N1 1.364(3)
C5 C4 1.386(4)
C5 C6 1.466(4)
C3 C2 1.377(4)
C3 C4 1.393(4)
N1 C1 1.343(4)
C2 C1 1.386(4)
