#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334805.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_4334805
loop_
_publ_author_name
'Paolo Sgarbossa'
'Silvia Mazzega Sbovata'
'Roberta Bertani'
'Mirto Mozzon'
'Franco Benetollo'
'Cristina Marzano'
'Valentina Gandin'
'Rino A. Michelin'
_publ_section_title
;
 Novel Imino Thioether Complexes of Platinum(II): Synthesis, Structural
 Investigation, and Biological Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5729
_journal_page_last               5741
_journal_paper_doi               10.1021/ic3024452
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         cis-[PtCl~2~(E-N(H)=C(SEt)Me)~2~]
_chemical_formula_sum            'C8 H18 Cl2 N2 Pt S2'
_chemical_formula_weight         472.35
_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                106.68(2)
_cell_angle_beta                 104.19(2)
_cell_angle_gamma                93.56(2)
_cell_formula_units_Z            2
_cell_length_a                   8.797(2)
_cell_length_b                   9.277(2)
_cell_length_c                   10.069(2)
_cell_measurement_temperature    293(2)
_cell_volume                     755.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       Θ/2Θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3729
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    9.893
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3500
_reflns_number_total             3531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3024452_si_001_1.cif
_cod_data_source_block           silvia-pt-07
_cod_database_code               4334805
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
Pt Pt 0.46950(2) 0.179926(19) 0.495358(19) 0.03704(8) Uani 1 1 d .
Cl1 Cl 0.68039(18) 0.24293(18) 0.41431(19) 0.0609(4) Uani 1 1 d .
Cl2 Cl 0.30943(19) 0.08021(15) 0.26222(13) 0.0531(3) Uani 1 1 d .
S1 S 0.03509(19) 0.17013(18) 0.67763(17) 0.0557(3) Uani 1 1 d .
S2 S 0.7468(2) 0.45383(17) 0.96607(18) 0.0714(5) Uani 1 1 d .
N1 N 0.2895(5) 0.1330(5) 0.5747(4) 0.0403(8) Uani 1 1 d .
H1 H 0.2913 0.0534 0.6023 0.048 Uiso 1 1 calc R
N2 N 0.6064(5) 0.2599(5) 0.7000(5) 0.0446(9) Uani 1 1 d .
H2 H 0.6528 0.1937 0.7334 0.054 Uiso 1 1 calc R
C1 C 0.1731(6) 0.2062(5) 0.5893(5) 0.0401(10) Uani 1 1 d .
C2 C 0.1412(7) 0.3340(7) 0.5271(7) 0.0546(13) Uani 1 1 d .
H2A H 0.2008 0.4275 0.5950 0.066 Uiso 1 1 calc R
H2B H 0.0303 0.3423 0.5073 0.066 Uiso 1 1 calc R
H2C H 0.1723 0.3138 0.4393 0.066 Uiso 1 1 calc R
C3 C 0.1186(9) 0.0388(7) 0.7668(8) 0.0665(17) Uani 1 1 d .
H3A H 0.0388 -0.0026 0.8027 0.080 Uiso 1 1 calc R
H3B H 0.1440 -0.0450 0.6962 0.080 Uiso 1 1 calc R
C4 C 0.2641(12) 0.1052(10) 0.8893(8) 0.093(3) Uani 1 1 d .
H4A H 0.3431 0.1494 0.8559 0.112 Uiso 1 1 calc R
H4B H 0.3042 0.0267 0.9267 0.112 Uiso 1 1 calc R
H4C H 0.2385 0.1823 0.9640 0.112 Uiso 1 1 calc R
C5 C 0.6344(7) 0.3955(6) 0.7875(7) 0.0527(13) Uani 1 1 d .
C6 C 0.5696(10) 0.5216(7) 0.7391(8) 0.088(3) Uani 1 1 d .
H6A H 0.5445 0.4936 0.6359 0.106 Uiso 1 1 calc R
H6B H 0.6469 0.6114 0.7811 0.106 Uiso 1 1 calc R
H6C H 0.4753 0.5415 0.7691 0.106 Uiso 1 1 calc R
C7 C 0.8280(10) 0.2878(7) 0.9946(7) 0.0720(19) Uani 1 1 d .
H7A H 0.7430 0.2062 0.9744 0.086 Uiso 1 1 calc R
H7B H 0.8934 0.2535 0.9301 0.086 Uiso 1 1 calc R
C8 C 0.9257(10) 0.3278(9) 1.1483(8) 0.080(2) Uani 1 1 d .
H8A H 1.0018 0.4161 1.1707 0.096 Uiso 1 1 calc R
H8B H 0.9799 0.2442 1.1616 0.096 Uiso 1 1 calc R
H8C H 0.8579 0.3489 1.2110 0.096 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
Pt 0.04427(12) 0.03114(10) 0.04049(11) 0.01665(7) 0.01266(7) 0.01000(7)
Cl1 0.0570(8) 0.0658(9) 0.0848(10) 0.0444(8) 0.0361(7) 0.0223(7)
Cl2 0.0754(9) 0.0425(6) 0.0384(6) 0.0132(5) 0.0096(6) 0.0078(6)
S1 0.0582(8) 0.0568(8) 0.0603(8) 0.0193(7) 0.0287(7) 0.0117(6)
S2 0.0905(12) 0.0414(7) 0.0584(9) 0.0082(6) -0.0138(8) 0.0087(7)
N1 0.045(2) 0.0364(19) 0.044(2) 0.0174(17) 0.0141(17) 0.0066(16)
N2 0.052(2) 0.035(2) 0.046(2) 0.0166(17) 0.0072(19) 0.0101(17)
C1 0.044(2) 0.038(2) 0.035(2) 0.0076(18) 0.0102(19) 0.0037(19)
C2 0.054(3) 0.050(3) 0.067(4) 0.026(3) 0.019(3) 0.017(2)
C3 0.093(5) 0.053(3) 0.074(4) 0.031(3) 0.046(4) 0.017(3)
C4 0.147(8) 0.083(5) 0.053(4) 0.034(4) 0.016(5) 0.027(5)
C5 0.054(3) 0.039(3) 0.061(3) 0.018(2) 0.004(3) 0.005(2)
C6 0.113(6) 0.035(3) 0.080(5) 0.014(3) -0.034(4) 0.009(3)
C7 0.104(5) 0.052(3) 0.052(3) 0.017(3) 0.003(3) 0.019(3)
C8 0.107(6) 0.067(4) 0.059(4) 0.025(3) 0.001(4) 0.012(4)
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 Pt N1 87.56(17)
N2 Pt Cl2 177.92(12)
N1 Pt Cl2 91.10(12)
N2 Pt Cl1 90.12(14)
N1 Pt Cl1 177.33(12)
Cl2 Pt Cl1 91.25(6)
C1 S1 C3 103.7(3)
C5 S2 C7 105.3(3)
C1 N1 Pt 128.4(3)
C5 N2 Pt 129.2(4)
N1 C1 C2 121.8(5)
N1 C1 S1 125.3(4)
C2 C1 S1 112.9(4)
C4 C3 S1 114.9(5)
N2 C5 C6 120.4(5)
N2 C5 S2 126.3(4)
C6 C5 S2 113.3(4)
C8 C7 S2 108.8(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt N2 2.010(4)
Pt N1 2.017(4)
Pt Cl2 2.3065(15)
Pt Cl1 2.3089(15)
S1 C1 1.739(5)
S1 C3 1.802(7)
S2 C5 1.734(6)
S2 C7 1.804(7)
N1 C1 1.279(6)
N2 C5 1.280(7)
C1 C2 1.502(7)
C3 C4 1.494(11)
C5 C6 1.485(8)
C7 C8 1.500(9)
