#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:32:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349735.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_4349735
loop_
_publ_author_name
'Živković, M. D.'
'Kljun, J.'
'Ilic-Tomic, T.'
'Pavic, A.'
'Veselinović, A.'
'Manojlović, D. D.'
'Nikodinovic-Runic, J.'
'Turel, I.'
_publ_section_title
;
 A new class of platinum(ii) complexes with the phosphine ligand pta which
 show potent anticancer activity
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              39
_journal_paper_doi               10.1039/C7QI00299H
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C11 H11 Cl N2 O4 Pt S'
_chemical_formula_sum            'C11 H11 Cl N2 O4 Pt S'
_chemical_formula_weight         497.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.352(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4359(6)
_cell_length_b                   6.7378(4)
_cell_length_c                   10.5414(5)
_cell_measurement_reflns_used    1925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7150
_cell_measurement_theta_min      4.1820
_cell_volume                     664.68(7)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    10.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.411
_refine_diff_density_min         -2.641
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0384
_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)+(0.0238P)²+6.4122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1532
_reflns_number_total             1655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00299h2.cif
_cod_data_source_block           moa374
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4349735
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;

The symmetry employed for this shelxl refinement is uniquely defined

by the following loop, which should always be used as a source of

symmetry information in preference to the above space-group names.

They are only intended as comments.

;
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.611
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.39713(4) 0.2500 0.73714(3) 0.01708(13) Uani 1 2 d S T P
Cl1 Cl 0.1606(3) 0.2500 0.7612(2) 0.0282(6) Uani 1 2 d S T P
S10 S 0.3476(3) 0.2500 0.52676(19) 0.0153(5) Uani 1 2 d S T P
C7 C 0.8339(12) 0.2500 0.8555(10) 0.029(3) Uani 1 2 d S T P
H7 H 0.8838 0.2500 0.7827 0.035 Uiso 1 2 calc R U P
O10 O 0.4709(7) 0.2500 0.4549(6) 0.0238(17) Uani 1 2 d S T P
O8 O 0.6106(7) 0.2500 0.7271(6) 0.0225(16) Uani 1 2 d S T P
O5A O 0.8860(9) 0.2500 1.3089(7) 0.034(2) Uani 1 2 d S T P
C11 C 0.2381(8) 0.0450(12) 0.4757(6) 0.0232(16) Uani 1 1 d . . .
H11A H 0.1550 0.0426 0.5228 0.035 Uiso 1 1 calc R U .
H11B H 0.2058 0.0568 0.3839 0.035 Uiso 1 1 calc R U .
H11C H 0.2928 -0.0780 0.4922 0.035 Uiso 1 1 calc R U .
N5 N 0.9350(11) 0.2500 1.2069(8) 0.029(2) Uani 1 2 d S T P
N1 N 0.4703(9) 0.2500 0.9290(7) 0.0208(18) Uani 1 2 d S T P
C10 C 0.6915(11) 0.2500 1.0789(9) 0.021(2) Uani 1 2 d S T P
C2 C 0.3940(13) 0.2500 1.0251(10) 0.025(2) Uani 1 2 d S T P
H2 H 0.2926 0.2500 1.0082 0.030 Uiso 1 2 calc R U P
C5 C 0.8414(12) 0.2500 1.0856(9) 0.026(2) Uani 1 2 d S T P
O5B O 1.0657(10) 0.2500 1.2030(8) 0.046(2) Uani 1 2 d S T P
C3 C 0.4599(13) 0.2500 1.1519(9) 0.026(2) Uani 1 2 d S T P
H3 H 0.4024 0.2500 1.2195 0.031 Uiso 1 2 calc R U P
C8 C 0.6869(11) 0.2500 0.8400(9) 0.022(2) Uani 1 2 d S T P
C9 C 0.6142(11) 0.2500 0.9526(8) 0.017(2) Uani 1 2 d S T P
C6 C 0.9087(12) 0.2500 0.9765(10) 0.028(2) Uani 1 2 d S T P
H6 H 1.0101 0.2500 0.9854 0.033 Uiso 1 2 calc R U P
C4 C 0.6046(12) 0.2500 1.1800(9) 0.023(2) Uani 1 2 d S T P
H4 H 0.6475 0.2500 1.2666 0.027 Uiso 1 2 calc R U P
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Pt1 N1 80.8(3) . .
O8 Pt1 S10 91.81(19) . .
N1 Pt1 S10 172.6(2) . .
O8 Pt1 Cl1 176.63(19) . .
N1 Pt1 Cl1 95.8(2) . .
S10 Pt1 Cl1 91.56(9) . .
O10 S10 C11 108.3(3) . 4_565
O10 S10 C11 108.3(3) . .
C11 S10 C11 102.8(5) 4_565 .
O10 S10 Pt1 116.0(3) . .
C11 S10 Pt1 110.3(2) 4_565 .
C11 S10 Pt1 110.3(2) . .
C8 C7 C6 120.0(10) . .
C8 O8 Pt1 112.7(6) . .
O5A N5 O5B 121.2(9) . .
O5A N5 C5 121.1(10) . .
O5B N5 C5 117.7(9) . .
C2 N1 C9 119.7(9) . .
C2 N1 Pt1 127.6(7) . .
C9 N1 Pt1 112.6(6) . .
C5 C10 C4 129.3(9) . .
C5 C10 C9 115.8(9) . .
C4 C10 C9 114.9(9) . .
N1 C2 C3 121.0(11) . .
C6 C5 C10 121.6(9) . .
C6 C5 N5 116.0(10) . .
C10 C5 N5 122.4(9) . .
C4 C3 C2 121.3(9) . .
O8 C8 C7 122.4(9) . .
O8 C8 C9 118.9(9) . .
C7 C8 C9 118.7(9) . .
N1 C9 C10 123.5(9) . .
N1 C9 C8 114.9(8) . .
C10 C9 C8 121.6(9) . .
C7 C6 C5 122.4(10) . .
C3 C4 C10 119.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O8 2.031(7) .
Pt1 N1 2.052(8) .
Pt1 S10 2.207(2) .
Pt1 Cl1 2.278(3) .
S10 O10 1.467(7) .
S10 C11 1.767(7) 4_565
S10 C11 1.767(7) .
C7 C8 1.376(15) .
C7 C6 1.377(15) .
O8 C8 1.309(11) .
O5A N5 1.224(12) .
N5 O5B 1.239(13) .
N5 C5 1.458(12) .
N1 C2 1.315(13) .
N1 C9 1.349(13) .
C10 C5 1.407(15) .
C10 C4 1.426(14) .
C10 C9 1.434(13) .
C2 C3 1.400(14) .
C5 C6 1.382(15) .
C3 C4 1.360(16) .
C8 C9 1.445(13) .
