#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011461.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_7011461
loop_
_publ_author_name
'Stefanus Otto'
'Lars I. Elding'
_publ_section_title
;
 Low temperature kinetic study of very fast substitution reactions at
 platinum(II) trans to olefins
;
_journal_issue                   11
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2354
_journal_page_last               2360
_journal_paper_doi               10.1039/b200197g
_journal_year                    2002
_chemical_formula_moiety         'C21 H48 Cl3 N Pt Si'
_chemical_formula_sum            'C21 H48 Cl3 N Pt Si'
_chemical_formula_weight         644.13
_chemical_name_systematic
; 
Tetrabutylammoniumtrichloro(vinyltrimethylsilyl)platinum(II) 
;
_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                99.16(3)
_cell_angle_beta                 104.48(3)
_cell_angle_gamma                109.64(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0980(18)
_cell_length_b                   13.448(3)
_cell_length_c                   13.449(3)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.41
_cell_volume                     1446.2(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10481
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    5.177
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.701
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                4873
_reflns_number_total             6628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200197g.txt
_cod_data_source_block           Bu4N[PtCl3(CH2CHSiMe3)]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        1446.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011461
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.14417(3) 0.33173(2) 0.20967(2) 0.04831(13) Uani 1 1 d . . .
Cl1 Cl 0.2149(3) 0.51874(18) 0.2407(2) 0.0711(6) Uani 1 1 d . . .
Cl2 Cl 0.0620(4) 0.3360(2) 0.35694(19) 0.0874(8) Uani 1 1 d . . .
Cl3 Cl 0.2316(3) 0.3322(2) 0.0638(2) 0.0798(7) Uani 1 1 d . . .
Si Si -0.1702(4) 0.0785(2) 0.1811(2) 0.0791(8) Uani 1 1 d . . .
C1 C 0.1851(13) 0.1880(7) 0.2195(9) 0.079(3) Uani 1 1 d . . .
C2 C 0.0192(11) 0.1557(7) 0.1501(7) 0.063(2) Uani 1 1 d . . .
C3 C -0.2574(17) -0.0564(9) 0.0826(12) 0.129(6) Uani 1 1 d . . .
H3A H -0.3146 -0.0509 0.0145 0.099(5) Uiso 1 1 calc R . .
H3B H -0.3331 -0.1093 0.1054 0.099(5) Uiso 1 1 calc R . .
H3C H -0.1698 -0.0790 0.0765 0.099(5) Uiso 1 1 calc R . .
C4 C -0.3261(15) 0.1427(11) 0.1613(12) 0.107(4) Uani 1 1 d . . .
H4A H -0.3485 0.1547 0.0916 0.099(5) Uiso 1 1 calc R . .
H4B H -0.2831 0.2115 0.2142 0.099(5) Uiso 1 1 calc R . .
H4C H -0.4263 0.0947 0.1682 0.099(5) Uiso 1 1 calc R . .
C5 C -0.1226(18) 0.0535(10) 0.3158(11) 0.125(5) Uani 1 1 d . . .
H5A H -0.1812 0.0814 0.3554 0.099(5) Uiso 1 1 calc R . .
H5B H -0.0061 0.0900 0.3528 0.099(5) Uiso 1 1 calc R . .
H5C H -0.1561 -0.0238 0.3083 0.099(5) Uiso 1 1 calc R . .
N N 0.7670(7) 0.5980(5) 0.2740(5) 0.0445(13) Uani 1 1 d . . .
C11 C 0.7636(10) 0.5279(6) 0.3525(6) 0.0494(17) Uani 1 1 d . . .
H11A H 0.8346 0.4891 0.3448 0.099(5) Uiso 1 1 calc R . .
H11B H 0.8109 0.5762 0.4241 0.099(5) Uiso 1 1 calc R . .
C12 C 0.5960(11) 0.4448(8) 0.3416(7) 0.067(2) Uani 1 1 d . . .
H12A H 0.5179 0.4798 0.3353 0.099(5) Uiso 1 1 calc R . .
H12B H 0.5579 0.3865 0.2770 0.099(5) Uiso 1 1 calc R . .
C13 C 0.6001(13) 0.3965(9) 0.4353(8) 0.074(3) Uani 1 1 d . . .
H13A H 0.6363 0.4556 0.4990 0.099(5) Uiso 1 1 calc R . .
H13B H 0.4882 0.3482 0.4261 0.099(5) Uiso 1 1 calc R . .
C14 C 0.704(2) 0.3360(13) 0.4529(13) 0.135(6) Uani 1 1 d . . .
H14A H 0.6598 0.2705 0.3955 0.099(5) Uiso 1 1 calc R . .
H14B H 0.7083 0.3168 0.5190 0.099(5) Uiso 1 1 calc R . .
H14C H 0.8135 0.3803 0.4558 0.099(5) Uiso 1 1 calc R . .
C21 C 0.6638(9) 0.6644(6) 0.2852(6) 0.0512(17) Uani 1 1 d . . .
H21A H 0.5510 0.6137 0.2701 0.099(5) Uiso 1 1 calc R . .
H21B H 0.6635 0.7038 0.2306 0.099(5) Uiso 1 1 calc R . .
C22 C 0.7153(11) 0.7468(7) 0.3920(6) 0.059(2) Uani 1 1 d . . .
H22A H 0.7168 0.7096 0.4481 0.099(5) Uiso 1 1 calc R . .
H22B H 0.8257 0.8012 0.4072 0.099(5) Uiso 1 1 calc R . .
C23 C 0.5968(13) 0.8018(8) 0.3889(7) 0.067(2) Uani 1 1 d . . .
H23A H 0.4883 0.7469 0.3774 0.099(5) Uiso 1 1 calc R . .
H23B H 0.5895 0.8331 0.3285 0.099(5) Uiso 1 1 calc R . .
C24 C 0.6426(15) 0.8907(8) 0.4881(8) 0.083(3) Uani 1 1 d . . .
H24A H 0.6653 0.8633 0.5494 0.099(5) Uiso 1 1 calc R . .
H24B H 0.5527 0.9135 0.4853 0.099(5) Uiso 1 1 calc R . .
H24C H 0.7389 0.9519 0.4928 0.099(5) Uiso 1 1 calc R . .
C31 C 0.6928(9) 0.5269(6) 0.1584(5) 0.0474(16) Uani 1 1 d . . .
H31A H 0.5791 0.4802 0.1469 0.099(5) Uiso 1 1 calc R . .
H31B H 0.6907 0.5750 0.1119 0.099(5) Uiso 1 1 calc R . .
C32 C 0.7743(11) 0.4572(7) 0.1244(6) 0.061(2) Uani 1 1 d . . .
H32A H 0.7834 0.4106 0.1718 0.099(5) Uiso 1 1 calc R . .
H32B H 0.8847 0.5023 0.1274 0.099(5) Uiso 1 1 calc R . .
C33 C 0.6734(13) 0.3866(8) 0.0104(7) 0.071(2) Uani 1 1 d . . .
H33A H 0.5669 0.3376 0.0101 0.099(5) Uiso 1 1 calc R . .
H33B H 0.6538 0.4340 -0.0341 0.099(5) Uiso 1 1 calc R . .
C34 C 0.7513(17) 0.3210(9) -0.0370(8) 0.096(4) Uani 1 1 d . . .
H34A H 0.8551 0.3688 -0.0397 0.099(5) Uiso 1 1 calc R . .
H34B H 0.6803 0.2788 -0.1079 0.099(5) Uiso 1 1 calc R . .
H34C H 0.7694 0.2726 0.0055 0.099(5) Uiso 1 1 calc R . .
C41 C 0.9482(9) 0.6705(6) 0.3004(6) 0.0511(18) Uani 1 1 d . . .
H41A H 0.9918 0.7095 0.3754 0.099(5) Uiso 1 1 calc R . .
H41B H 1.0073 0.6239 0.2895 0.099(5) Uiso 1 1 calc R . .
C42 C 0.9840(11) 0.7531(7) 0.2367(7) 0.061(2) Uani 1 1 d . . .
H42A H 0.9233 0.7993 0.2447 0.099(5) Uiso 1 1 calc R . .
H42B H 0.9489 0.7156 0.1618 0.099(5) Uiso 1 1 calc R . .
C43 C 1.1695(12) 0.8236(8) 0.2763(8) 0.075(3) Uani 1 1 d . . .
H43A H 1.2037 0.8586 0.3518 0.099(5) Uiso 1 1 calc R . .
H43B H 1.2286 0.7766 0.2673 0.099(5) Uiso 1 1 calc R . .
C44 C 1.2161(15) 0.9101(9) 0.2188(11) 0.100(4) Uani 1 1 d . . .
H44A H 1.2284 0.8790 0.1536 0.099(5) Uiso 1 1 calc R . .
H44B H 1.3184 0.9687 0.2630 0.099(5) Uiso 1 1 calc R . .
H44C H 1.1311 0.9381 0.2031 0.099(5) 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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
C1 Pt C2 39.3(4) . . ?
C1 Pt Cl2 92.0(3) . . ?
C2 Pt Cl2 93.2(3) . . ?
C1 Pt Cl3 88.9(3) . . ?
C2 Pt Cl3 88.2(3) . . ?
Cl2 Pt Cl3 178.49(9) . . ?
C1 Pt Cl1 155.9(3) . . ?
C2 Pt Cl1 164.6(3) . . ?
Cl2 Pt Cl1 89.24(10) . . ?
Cl3 Pt Cl1 89.43(10) . . ?
C3 Si C5 106.9(6) . . ?
C3 Si C2 103.1(6) . . ?
C5 Si C2 113.1(5) . . ?
C3 Si C4 109.1(7) . . ?
C5 Si C4 111.1(7) . . ?
C2 Si C4 113.0(5) . . ?
C2 C1 Pt 72.4(5) . . ?
C1 C2 Si 124.2(7) . . ?
C1 C2 Pt 68.2(5) . . ?
Si C2 Pt 121.4(5) . . ?
C21 N C41 112.1(5) . . ?
C21 N C11 110.9(6) . . ?
C41 N C11 105.2(5) . . ?
C21 N C31 106.2(5) . . ?
C41 N C31 111.4(6) . . ?
C11 N C31 111.3(6) . . ?
C12 C11 N 116.2(6) . . ?
C13 C12 C11 112.1(7) . . ?
C14 C13 C12 116.5(9) . . ?
N C21 C22 117.4(6) . . ?
C23 C22 C21 109.8(7) . . ?
C22 C23 C24 114.3(8) . . ?
C32 C31 N 117.7(6) . . ?
C31 C32 C33 109.3(7) . . ?
C34 C33 C32 114.5(9) . . ?
C42 C41 N 115.5(6) . . ?
C41 C42 C43 109.4(7) . . ?
C44 C43 C42 113.1(9) . . ?
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 C1 2.105(9) . ?
Pt C2 2.161(8) . ?
Pt Cl2 2.285(2) . ?
Pt Cl3 2.294(2) . ?
Pt Cl1 2.314(2) . ?
Si C3 1.849(13) . ?
Si C5 1.866(12) . ?
Si C2 1.874(10) . ?
Si C4 1.880(13) . ?
C1 C2 1.437(13) . ?
N C21 1.514(9) . ?
N C41 1.520(10) . ?
N C11 1.523(9) . ?
N C31 1.535(9) . ?
C11 C12 1.512(11) . ?
C12 C13 1.504(12) . ?
C13 C14 1.443(15) . ?
C21 C22 1.523(11) . ?
C22 C23 1.494(12) . ?
C23 C24 1.504(12) . ?
C31 C32 1.462(11) . ?
C32 C33 1.531(12) . ?
C33 C34 1.467(14) . ?
C41 C42 1.507(11) . ?
C42 C43 1.531(12) . ?
C43 C44 1.500(15) . ?
