#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:36:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005213.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_7005213
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         'C19 H23 Cl2 N O Pt S'
_chemical_formula_sum            'C19 H23 Cl2 N O Pt S'
_chemical_formula_weight         579.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.230(3)
_cell_length_b                   27.614(9)
_cell_length_c                   12.442(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.27
_cell_measurement_theta_min      9.31
_cell_volume                     2126.3(13)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7435
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                1019
_reflns_number_total             6183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618128g.txt
_cod_data_source_block           mcic68b
_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_sg_symbol_H-M      P21/n
_cod_database_code               7005213
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.20393(13) 0.84739(3) 0.44755(7) 0.0495(3) Uani 1 1 d . . .
S S 0.0953(9) 0.9215(2) 0.4802(5) 0.0613(17) Uani 1 1 d . . .
Cl Cl 0.0129(8) 0.81553(19) 0.5894(4) 0.0728(17) Uani 1 1 d . . .
N N 0.316(3) 0.7823(8) 0.4164(17) 0.073(9) Uani 1 1 d . . .
O O 0.1343(19) 0.9622(4) 0.4143(10) 0.077(5) Uani 1 1 d . . .
C1 C 0.244(3) 0.7425(9) 0.4395(15) 0.053(6) Uani 1 1 d . . .
H1 H 0.1193 0.7450 0.4735 0.063 Uiso 1 1 calc R . .
C2 C 0.309(3) 0.6930(5) 0.4259(15) 0.056(6) Uani 1 1 d G . .
C3 C 0.189(2) 0.6635(8) 0.3508(12) 0.073(7) Uani 1 1 d G . .
C4 C 0.255(3) 0.6162(7) 0.3351(11) 0.068(7) Uani 1 1 d G . .
H4 H 0.1750 0.5965 0.2848 0.081 Uiso 1 1 calc R . .
C5 C 0.441(3) 0.5983(5) 0.3947(16) 0.063(7) Uani 1 1 d G . .
C6 C 0.560(2) 0.6277(9) 0.4699(13) 0.096(9) Uani 1 1 d G . .
H6 H 0.6845 0.6158 0.5097 0.115 Uiso 1 1 calc R . .
C7 C 0.495(3) 0.6751(8) 0.4855(11) 0.077(9) Uani 1 1 d G . .
C8 C 0.003(3) 0.6817(8) 0.2862(16) 0.109(9) Uani 1 1 d . . .
H8A H -0.0912 0.6973 0.3321 0.163 Uiso 1 1 calc R . .
H8B H -0.0736 0.6556 0.2481 0.163 Uiso 1 1 calc R . .
H8C H 0.0455 0.7049 0.2352 0.163 Uiso 1 1 calc R . .
C9 C 0.530(3) 0.5425(9) 0.3905(16) 0.129(10) Uani 1 1 d . . .
H9A H 0.6432 0.5374 0.4492 0.192 Uiso 1 1 calc R . .
H9B H 0.5865 0.5367 0.3232 0.192 Uiso 1 1 calc R . .
H9C H 0.4144 0.5201 0.3981 0.192 Uiso 1 1 calc R . .
C10 C 0.619(3) 0.7032(8) 0.5621(17) 0.113(10) Uani 1 1 d . . .
H10A H 0.5531 0.7342 0.5671 0.173 Uiso 1 1 calc R . .
H10B H 0.7615 0.7071 0.5400 0.173 Uiso 1 1 calc R . .
H10C H 0.6307 0.6872 0.6309 0.173 Uiso 1 1 calc R . .
C11 C 0.537(3) 0.7806(7) 0.3837(15) 0.074(7) Uani 1 1 d . . .
H11A H 0.5637 0.7508 0.3464 0.089 Uiso 1 1 calc R . .
H11B H 0.6466 0.7851 0.4447 0.089 Uiso 1 1 calc R . .
C12 C 0.518(3) 0.8284(5) 0.3004(12) 0.096(9) Uani 1 1 d G . .
C13 C 0.668(2) 0.8379(6) 0.2286(14) 0.076(8) Uani 1 1 d G . .
H13 H 0.7697 0.8146 0.2160 0.103 Uiso 1 1 calc R . .
C14 C 0.665(2) 0.8823(7) 0.1757(11) 0.108(9) Uani 1 1 d G . .
H14 H 0.7657 0.8887 0.1277 0.129 Uiso 1 1 calc R . .
C15 C 0.513(3) 0.9171(5) 0.1946(12) 0.101(9) Uani 1 1 d G . .
C16 C 0.363(2) 0.9075(6) 0.2664(13) 0.062(6) Uani 1 1 d G . .
H16 H 0.2609 0.9308 0.2790 0.074 Uiso 1 1 calc R . .
C17 C 0.365(2) 0.8632(7) 0.3193(10) 0.078(10) Uani 1 1 d G . .
C18 C 0.188(3) 0.9315(8) 0.6097(16) 0.066(9) Uani 1 1 d . . .
H18A H 0.3425 0.9335 0.6171 0.159 Uiso 1 1 calc R . .
H18B H 0.1444 0.9054 0.6534 0.159 Uiso 1 1 calc R . .
H18C H 0.1293 0.9614 0.6331 0.159 Uiso 1 1 calc R . .
C19 C -0.188(3) 0.9177(7) 0.4776(15) 0.117(9) Uani 1 1 d . . .
H19A H -0.2513 0.9103 0.4055 0.176 Uiso 1 1 calc R . .
H19B H -0.2432 0.9481 0.4999 0.176 Uiso 1 1 calc R . .
H19C H -0.2233 0.8926 0.5260 0.176 Uiso 1 1 calc R . .
Cl2 Cl 0.5230(9) 0.9666(2) 0.1213(5) 0.097(2) Uani 1 1 d . . .
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'
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'
O O 0.0106 0.0060 '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
N Pt C17 79.8(7) . . ?
N Pt S 177.0(5) . . ?
C17 Pt S 97.8(6) . . ?
N Pt Cl 91.5(5) . . ?
C17 Pt Cl 170.8(5) . . ?
S Pt Cl 90.9(2) . . ?
O S C18 111.2(9) . . ?
O S C19 105.8(8) . . ?
C18 S C19 105.1(9) . . ?
O S Pt 123.2(6) . . ?
C18 S Pt 104.6(8) . . ?
C19 S Pt 105.5(7) . . ?
C1 N C11 114(2) . . ?
C1 N Pt 128.0(14) . . ?
C11 N Pt 116.2(15) . . ?
N C1 C2 134.7(18) . . ?
N C1 H1 112.7 . . ?
C2 C1 H1 112.7 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.8(19) . . ?
C7 C2 C1 120.1(19) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 119.1(18) . . ?
C2 C3 C8 120.8(18) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 125.6(17) . . ?
C6 C5 C9 114.3(18) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C10 118(2) . . ?
C2 C7 C10 122(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 C12 98.3(15) . . ?
N C11 H11A 112.1 . . ?
C12 C11 H11A 112.1 . . ?
N C11 H11B 112.1 . . ?
C12 C11 H11B 112.1 . . ?
H11A C11 H11B 109.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 122.9(15) . . ?
C17 C12 C11 116.2(15) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 Cl2 125.7(14) . . ?
C14 C15 Cl2 114.2(14) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 Pt 125.6(12) . . ?
C12 C17 Pt 113.2(12) . . ?
S C18 H18A 109.5 . . ?
S C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S C19 H19A 109.5 . . ?
S C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S 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
Pt N 1.98(2) . ?
Pt C17 2.029(12) . ?
Pt S 2.209(6) . ?
Pt Cl 2.405(5) . ?
S O 1.427(12) . ?
S C18 1.671(19) . ?
S C19 1.764(18) . ?
N C1 1.23(2) . ?
N C11 1.48(2) . ?
C1 C2 1.44(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 C8 1.427(18) . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C9 1.64(2) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C10 1.40(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.67(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 Cl2 1.649(12) . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
