#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105449.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_7105449
loop_
_publ_author_name
'Safa, Muhieddine'
'Jennings, Michael C'
'Puddephatt, Richard J'
_publ_section_title
;
 Easy oxidatively induced silicon-carbon bond activation in
 organoplatinum chemistry.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2811
_journal_page_last               2813
_journal_paper_doi               10.1039/b927248h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C14 H20 N2 Pt Si'
_chemical_formula_sum            'C14 H20 N2 Pt Si'
_chemical_formula_weight         439.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.191(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2967(7)
_cell_length_b                   12.8601(6)
_cell_length_c                   15.8369(8)
_cell_measurement_reflns_used    12139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3045.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.099
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16033
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.280
_exptl_absorpt_correction_T_max  0.4572
_exptl_absorpt_correction_T_min  0.1846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.393
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0469
_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)+(0.0766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2399
_reflns_number_total             3117
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b927248h.txt
_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/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      'C 2/c'
_cod_database_code               7105449
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'
'-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 -0.035605(19) 0.21084(2) -0.01860(2) 0.02785(15) Uani 1 1 d . . .
C1 C -0.1108(6) 0.2741(7) -0.1291(6) 0.035(2) Uani 1 1 d . . .
H1A H -0.1524 0.2216 -0.1593 0.053 Uiso 1 1 calc R . .
H1B H -0.0714 0.2973 -0.1667 0.053 Uiso 1 1 calc R . .
H1C H -0.1447 0.3335 -0.1141 0.053 Uiso 1 1 calc R . .
C2 C -0.1488(6) 0.1398(7) 0.0018(6) 0.036(2) Uani 1 1 d . . .
H2A H -0.1798 0.1862 0.0348 0.054 Uiso 1 1 calc R . .
H2B H -0.1327 0.0752 0.0341 0.054 Uiso 1 1 calc R . .
H2C H -0.1883 0.1238 -0.0540 0.054 Uiso 1 1 calc R . .
N11 N 0.0386(4) 0.1517(6) 0.1001(4) 0.0291(16) Uani 1 1 d . . .
C12 C 0.0401(5) 0.0497(6) 0.1186(5) 0.0301(19) Uani 1 1 d . . .
H12A H 0.0104 0.0023 0.0761 0.036 Uiso 1 1 calc R . .
C13 C 0.0839(5) 0.0122(7) 0.1981(6) 0.038(2) Uani 1 1 d . . .
H13A H 0.0856 -0.0604 0.2090 0.045 Uiso 1 1 calc R . .
C14 C 0.1249(6) 0.0795(8) 0.2612(6) 0.040(2) Uani 1 1 d . . .
H14A H 0.1532 0.0547 0.3168 0.048 Uiso 1 1 calc R . .
C15 C 0.1238(6) 0.1847(7) 0.2418(6) 0.0320(19) Uani 1 1 d . . .
H15A H 0.1524 0.2329 0.2842 0.038 Uiso 1 1 calc R . .
C16 C 0.0812(5) 0.2197(6) 0.1605(6) 0.0290(19) Uani 1 1 d . . .
Si17 Si 0.08783(15) 0.35915(19) 0.12480(15) 0.0300(5) Uani 1 1 d . . .
C18 C 0.1783(6) 0.4252(8) 0.2056(6) 0.043(2) Uani 1 1 d . . .
H18A H 0.1817 0.4986 0.1898 0.064 Uiso 1 1 calc R . .
H18B H 0.2358 0.3913 0.2058 0.064 Uiso 1 1 calc R . .
H18C H 0.1647 0.4202 0.2632 0.064 Uiso 1 1 calc R . .
C19 C -0.0191(6) 0.4340(7) 0.1132(6) 0.039(2) Uani 1 1 d . . .
H19A H -0.0359 0.4387 0.1695 0.059 Uiso 1 1 calc R . .
H19B H -0.0666 0.3983 0.0721 0.059 Uiso 1 1 calc R . .
H19C H -0.0109 0.5041 0.0920 0.059 Uiso 1 1 calc R . .
C20 C 0.1282(5) 0.3503(5) 0.0200(5) 0.0232(17) Uani 1 1 d . . .
C21 C 0.2034(5) 0.4006(7) 0.0054(5) 0.0320(19) Uani 1 1 d . . .
H21A H 0.2382 0.4429 0.0491 0.038 Uiso 1 1 calc R . .
C22 C 0.2285(6) 0.3889(7) -0.0752(6) 0.038(2) Uani 1 1 d . . .
H22A H 0.2790 0.4245 -0.0868 0.045 Uiso 1 1 calc R . .
C23 C 0.1790(6) 0.3259(7) -0.1354(6) 0.038(2) Uani 1 1 d . . .
H23A H 0.1945 0.3164 -0.1899 0.045 Uiso 1 1 calc R . .
C24 C 0.1062(6) 0.2761(7) -0.1167(6) 0.033(2) Uani 1 1 d . . .
H24A H 0.0730 0.2308 -0.1591 0.040 Uiso 1 1 calc R . .
N25 N 0.0789(4) 0.2875(5) -0.0417(4) 0.0247(15) 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'
Si Si 0.0817 0.0704 '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
C2 Pt C1 88.3(4) . . ?
C2 Pt N25 178.4(3) . . ?
C1 Pt N25 90.2(3) . . ?
C2 Pt N11 90.7(3) . . ?
C1 Pt N11 176.6(3) . . ?
N25 Pt N11 90.7(2) . . ?
Pt C1 H1A 109.5 . . ?
Pt C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt C2 H2A 109.5 . . ?
Pt C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 N11 C16 119.5(7) . . ?
C12 N11 Pt 121.7(6) . . ?
C16 N11 Pt 118.7(6) . . ?
N11 C12 C13 121.4(8) . . ?
N11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 118.2(8) . . ?
C13 C14 H14A 120.9 . . ?
C15 C14 H14A 120.9 . . ?
C14 C15 C16 120.2(9) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
N11 C16 C15 120.4(8) . . ?
N11 C16 Si17 116.6(6) . . ?
C15 C16 Si17 122.8(7) . . ?
C19 Si17 C18 109.7(4) . . ?
C19 Si17 C16 114.6(4) . . ?
C18 Si17 C16 107.7(4) . . ?
C19 Si17 C20 112.7(4) . . ?
C18 Si17 C20 107.1(4) . . ?
C16 Si17 C20 104.7(4) . . ?
Si17 C18 H18A 109.5 . . ?
Si17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si17 C19 H19A 109.5 . . ?
Si17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N25 C20 C21 120.7(7) . . ?
N25 C20 Si17 115.4(6) . . ?
C21 C20 Si17 123.9(6) . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C23 C22 C21 118.7(8) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 119.2(9) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
N25 C24 C23 123.8(9) . . ?
N25 C24 H24A 118.1 . . ?
C23 C24 H24A 118.1 . . ?
C24 N25 C20 117.9(7) . . ?
C24 N25 Pt 121.7(6) . . ?
C20 N25 Pt 120.4(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 C2 2.043(8) . ?
Pt C1 2.048(8) . ?
Pt N25 2.108(7) . ?
Pt N11 2.121(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N11 C12 1.343(11) . ?
N11 C16 1.358(11) . ?
C12 C13 1.383(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(12) . ?
C15 H15A 0.9500 . ?
C16 Si17 1.889(9) . ?
Si17 C19 1.874(9) . ?
Si17 C18 1.878(9) . ?
Si17 C20 1.892(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N25 1.367(10) . ?
C20 C21 1.381(11) . ?
C21 C22 1.416(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.354(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(12) . ?
C23 H23A 0.9500 . ?
C24 N25 1.347(11) . ?
C24 H24A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Pt N11 C12 53.9(6) . . . . ?
C1 Pt N11 C12 127(5) . . . . ?
N25 Pt N11 C12 -126.9(6) . . . . ?
C2 Pt N11 C16 -122.2(6) . . . . ?
C1 Pt N11 C16 -49(5) . . . . ?
N25 Pt N11 C16 57.0(6) . . . . ?
C16 N11 C12 C13 0.2(12) . . . . ?
Pt N11 C12 C13 -175.9(6) . . . . ?
N11 C12 C13 C14 2.0(13) . . . . ?
C12 C13 C14 C15 -2.4(13) . . . . ?
C13 C14 C15 C16 0.7(13) . . . . ?
C12 N11 C16 C15 -1.9(11) . . . . ?
Pt N11 C16 C15 174.3(6) . . . . ?
C12 N11 C16 Si17 172.7(6) . . . . ?
Pt N11 C16 Si17 -11.1(8) . . . . ?
C14 C15 C16 N11 1.4(12) . . . . ?
C14 C15 C16 Si17 -172.9(6) . . . . ?
N11 C16 Si17 C19 75.5(7) . . . . ?
C15 C16 Si17 C19 -110.0(7) . . . . ?
N11 C16 Si17 C18 -162.1(6) . . . . ?
C15 C16 Si17 C18 12.3(8) . . . . ?
N11 C16 Si17 C20 -48.4(7) . . . . ?
C15 C16 Si17 C20 126.1(7) . . . . ?
C19 Si17 C20 N25 -71.1(7) . . . . ?
C18 Si17 C20 N25 168.2(6) . . . . ?
C16 Si17 C20 N25 54.0(6) . . . . ?
C19 Si17 C20 C21 110.6(7) . . . . ?
C18 Si17 C20 C21 -10.1(8) . . . . ?
C16 Si17 C20 C21 -124.3(7) . . . . ?
N25 C20 C21 C22 1.5(12) . . . . ?
Si17 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 -1.8(13) . . . . ?
C21 C22 C23 C24 0.3(14) . . . . ?
C22 C23 C24 N25 1.5(14) . . . . ?
C23 C24 N25 C20 -1.8(12) . . . . ?
C23 C24 N25 Pt 178.5(7) . . . . ?
C21 C20 N25 C24 0.2(11) . . . . ?
Si17 C20 N25 C24 -178.2(6) . . . . ?
C21 C20 N25 Pt 179.9(6) . . . . ?
Si17 C20 N25 Pt 1.5(7) . . . . ?
C2 Pt N25 C24 -80(11) . . . . ?
C1 Pt N25 C24 -54.9(7) . . . . ?
N11 Pt N25 C24 128.4(6) . . . . ?
C2 Pt N25 C20 100(11) . . . . ?
C1 Pt N25 C20 125.4(6) . . . . ?
N11 Pt N25 C20 -51.3(6) . . . . ?
