#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005212.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_7005212
loop_
_publ_author_name
'Capapé, Alejandro'
'Crespo, Margarita'
'Granell, Jaume'
'Font-Bardía, Mercè'
'Solans, Xavier'
_publ_section_title
;
 A comparative study of the structures and reactivity of
 cyclometallated platinum compounds of N-benzylidenebenzylamines and
 cycloplatination of a primary amine.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2030
_journal_page_last               2039
_journal_paper_doi               10.1039/b618128g
_journal_year                    2007
_chemical_formula_moiety         'C16 H16 Cl3 N O Pt S'
_chemical_formula_sum            'C16 H16 Cl3 N O Pt S'
_chemical_formula_weight         571.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.88(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.222(8)
_cell_length_b                   13.120(6)
_cell_length_c                   10.932(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      9
_cell_volume                     1836(2)
_computing_cell_refinement       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'ω-2Θ scan'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2625
_reflns_number_total             2786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618128g.txt
_cod_data_source_block           mcic28a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1837(2)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7005212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.00000(3) 0.095204(15) -0.00095(3) 0.03216(8) Uani 1 1 d . . .
S S -0.0185(2) 0.25677(16) -0.0669(3) 0.0434(4) Uani 1 1 d . . .
Cl1 Cl 0.1143(2) 0.1484(2) 0.2677(3) 0.0567(6) Uani 1 1 d . . .
Cl2 Cl -0.3039(4) 0.0737(5) -0.6703(5) 0.0825(13) Uani 1 1 d . . .
Cl3 Cl 0.5340(3) -0.1025(2) 0.4313(5) 0.0647(8) Uani 1 1 d . . .
O O -0.0765(9) 0.2858(7) -0.2303(10) 0.078(3) Uani 1 1 d . . .
N N 0.0178(6) -0.0561(5) 0.0633(9) 0.0388(14) Uani 1 1 d . . .
C1 C -0.076(2) 0.3178(14) 0.004(3) 0.109(8) Uani 1 1 d . . .
H1A H -0.1421 0.2870 -0.0393 0.163 Uiso 1 1 calc R . .
H1B H -0.0854 0.3885 -0.0240 0.163 Uiso 1 1 calc R . .
H1C H -0.0312 0.3116 0.1149 0.163 Uiso 1 1 calc R . .
C2 C 0.0981(16) 0.3199(16) 0.025(2) 0.085(5) Uani 1 1 d . . .
H2A H 0.1362 0.2924 -0.0087 0.127 Uiso 1 1 calc R . .
H2B H 0.1383 0.3116 0.1347 0.127 Uiso 1 1 calc R . .
H2C H 0.0851 0.3910 -0.0009 0.127 Uiso 1 1 calc R . .
C3 C -0.0982(6) 0.0330(6) -0.2101(9) 0.0369(15) Uani 1 1 d . . .
C4 C -0.1609(7) 0.0773(8) -0.3580(11) 0.0442(19) Uani 1 1 d . . .
H4 H -0.1597 0.1474 -0.3691 0.053 Uiso 1 1 calc R . .
C5 C -0.2253(7) 0.0156(9) -0.4885(10) 0.052(2) Uani 1 1 d . . .
C6 C -0.2287(9) -0.0878(9) -0.4807(15) 0.066(4) Uani 1 1 d . . .
H6 H -0.2710 -0.1256 -0.5714 0.080 Uiso 1 1 calc R . .
C7 C -0.1705(10) -0.1361(10) -0.3411(16) 0.064(3) Uani 1 1 d . . .
H7 H -0.1722 -0.2067 -0.3344 0.077 Uiso 1 1 calc R . .
C8 C -0.1076(10) -0.0755(10) -0.2070(18) 0.046(3) Uani 1 1 d . . .
C9 C -0.0367(8) -0.1207(8) -0.0525(14) 0.049(2) Uani 1 1 d . . .
H9 H -0.0305 -0.1909 -0.0373 0.058 Uiso 1 1 calc R . .
C10 C 0.0911(12) -0.0977(9) 0.2161(19) 0.047(3) Uani 1 1 d . . .
H10A H 0.0721 -0.1677 0.2163 0.056 Uiso 1 1 calc R . .
H10B H 0.0866 -0.0595 0.2879 0.056 Uiso 1 1 calc R . .
C11 C 0.2052(8) -0.0947(5) 0.2732(12) 0.0403(18) Uani 1 1 d . . .
C12 C 0.2864(8) -0.1128(7) 0.4256(11) 0.0431(18) Uani 1 1 d . . .
H12 H 0.2737 -0.1226 0.4969 0.052 Uiso 1 1 calc R . .
C13 C 0.3869(9) -0.1165(8) 0.4728(11) 0.048(2) Uani 1 1 d . . .
H13 H 0.4419 -0.1322 0.5752 0.058 Uiso 1 1 calc R . .
C14 C 0.4055(8) -0.0972(6) 0.3691(13) 0.0432(19) Uani 1 1 d . . .
C15 C 0.3233(11) -0.0759(9) 0.2154(13) 0.044(2) Uani 1 1 d . . .
H15 H 0.3362 -0.0615 0.1452 0.053 Uiso 1 1 calc R . .
C16 C 0.2259(10) -0.0762(8) 0.1690(13) 0.051(2) Uani 1 1 d . . .
H16 H 0.1708 -0.0638 0.0654 0.061 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
C3 Pt N 80.9(3) . . ?
C3 Pt S 99.6(3) . . ?
N Pt S 179.4(2) . . ?
C3 Pt Cl1 171.3(2) . . ?
N Pt Cl1 91.2(2) . . ?
S Pt Cl1 88.21(10) . . ?
O S C2 103.8(8) . . ?
O S C1 107.8(9) . . ?
C2 S C1 102.6(10) . . ?
O S Pt 120.4(4) . . ?
C2 S Pt 113.2(8) . . ?
C1 S Pt 107.6(6) . . ?
C9 N C10 117.5(9) . . ?
C9 N Pt 114.9(7) . . ?
C10 N Pt 127.1(7) . . ?
S C1 H1A 109.5 . . ?
S C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S C2 H2A 109.5 . . ?
S C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 115.2(9) . . ?
C4 C3 Pt 131.1(7) . . ?
C8 C3 Pt 113.7(8) . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 123.1(10) . . ?
C6 C5 Cl2 118.5(8) . . ?
C4 C5 Cl2 118.4(9) . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 117.6(12) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C7 C8 C3 123.8(13) . . ?
C7 C8 C9 121.7(12) . . ?
C3 C8 C9 114.2(11) . . ?
N C9 C8 115.9(10) . . ?
N C9 H9 122.0 . . ?
C8 C9 H9 122.0 . . ?
N C10 C11 113.0(10) . . ?
N C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C16 119.4(10) . . ?
C12 C11 C10 120.3(10) . . ?
C16 C11 C10 120.2(10) . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.8(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(10) . . ?
C13 C14 Cl3 119.2(8) . . ?
C15 C14 Cl3 120.5(9) . . ?
C16 C15 C14 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 121.0(10) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
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
Pt C3 1.990(8) . ?
Pt N 2.066(6) . ?
Pt S 2.200(2) . ?
Pt Cl1 2.421(4) . ?
S O 1.468(8) . ?
S C2 1.714(15) . ?
S C1 1.73(2) . ?
Cl2 C5 1.745(11) . ?
Cl3 C14 1.753(11) . ?
N C9 1.315(15) . ?
N C10 1.436(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.403(13) . ?
C3 C8 1.433(16) . ?
C4 C5 1.397(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(18) . ?
C6 C7 1.36(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.464(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.549(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.368(13) . ?
C11 C16 1.392(14) . ?
C12 C13 1.375(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(15) . ?
C15 C16 1.330(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
