#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011460.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_7011460
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         'C24 H50 Cl3 N Pt'
_chemical_formula_sum            'C24 H50 Cl3 N Pt'
_chemical_formula_weight         654.09
_chemical_name_systematic
; 
Tetrabutylammoniumtrichloro(cyclooctene)platinum(II) 
;
_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                 91.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.731(3)
_cell_length_b                   9.4487(19)
_cell_length_c                   21.021(4)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.36
_cell_volume                     2924.2(10)
_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 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29582
_diffrn_reflns_theta_full        31.83
_diffrn_reflns_theta_max         31.83
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    5.083
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.323
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         9167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                6441
_reflns_number_total             9167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200197g.txt
_cod_data_source_block           Bu4N[PtCl3(C8H14)]
_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.

'_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_sg_symbol_H-M      P21/n
_cod_database_code               7011460
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 0.019839(11) 0.616057(16) 0.182195(7) 0.04604(8) Uani 1 1 d . . .
Cl1 Cl 0.14113(11) 0.61939(13) 0.11435(8) 0.0730(4) Uani 1 1 d . . .
Cl2 Cl 0.09987(9) 0.45261(13) 0.24271(6) 0.0641(3) Uani 1 1 d . . .
Cl3 Cl -0.05532(9) 0.77998(15) 0.11803(6) 0.0719(3) Uani 1 1 d . . .
C1 C -0.0695(3) 0.6736(5) 0.2565(2) 0.0515(10) Uani 1 1 d . . .
H1 H -0.081(3) 0.771(5) 0.245(2) 0.057(13) Uiso 1 1 d . . .
C2 C -0.1083(3) 0.5638(6) 0.2209(2) 0.0536(10) Uani 1 1 d . . .
H2 H -0.143(3) 0.597(4) 0.186(2) 0.049(12) Uiso 1 1 d . . .
C3 C -0.1231(4) 0.4175(6) 0.2478(3) 0.0688(14) Uani 1 1 d . . .
H3A H -0.0779 0.3981 0.2813 0.112(3) Uiso 1 1 calc R . .
H3B H -0.1169 0.3472 0.2146 0.112(3) Uiso 1 1 calc R . .
C4 C -0.2181(5) 0.4096(7) 0.2744(4) 0.097(2) Uani 1 1 d . . .
H4A H -0.2620 0.4126 0.2390 0.112(3) Uiso 1 1 calc R . .
H4B H -0.2245 0.3187 0.2952 0.112(3) Uiso 1 1 calc R . .
C5 C -0.2421(6) 0.5228(10) 0.3207(5) 0.134(3) Uani 1 1 d . . .
H5A H -0.2503 0.6099 0.2968 0.112(3) Uiso 1 1 calc R . .
H5B H -0.3008 0.4985 0.3372 0.112(3) Uiso 1 1 calc R . .
C6 C -0.1836(5) 0.5532(12) 0.3733(4) 0.120(3) Uani 1 1 d . . .
H6A H -0.1484 0.4684 0.3825 0.112(3) Uiso 1 1 calc R . .
H6B H -0.2213 0.5693 0.4096 0.112(3) Uiso 1 1 calc R . .
C7 C -0.1158(5) 0.6779(7) 0.3708(3) 0.0844(17) Uani 1 1 d . . .
H7A H -0.0902 0.6941 0.4133 0.112(3) Uiso 1 1 calc R . .
H7B H -0.1489 0.7626 0.3580 0.112(3) Uiso 1 1 calc R . .
C8 C -0.0365(4) 0.6558(6) 0.3246(2) 0.0648(13) Uani 1 1 d . . .
H8A H 0.0112 0.7239 0.3343 0.112(3) Uiso 1 1 calc R . .
H8B H -0.0114 0.5616 0.3305 0.112(3) Uiso 1 1 calc R . .
N N 0.1862(3) 0.1184(3) 0.09634(18) 0.0499(8) Uani 1 1 d . . .
C11 C 0.1854(4) 0.1103(5) 0.1691(2) 0.0672(15) Uani 1 1 d . . .
H11A H 0.2475 0.1178 0.1856 0.112(3) Uiso 1 1 calc R . .
H11B H 0.1525 0.1917 0.1845 0.112(3) Uiso 1 1 calc R . .
C12 C 0.1434(5) -0.0229(9) 0.1968(3) 0.103(2) Uani 1 1 d . . .
H12A H 0.0833 -0.0366 0.1775 0.112(3) Uiso 1 1 calc R . .
H12B H 0.1802 -0.1041 0.1859 0.112(3) Uiso 1 1 calc R . .
C13 C 0.1361(6) -0.0161(13) 0.2684(4) 0.136(4) Uani 1 1 d . . .
H13A H 0.1423 -0.1117 0.2849 0.112(3) Uiso 1 1 calc R . .
H13B H 0.1875 0.0377 0.2853 0.112(3) Uiso 1 1 calc R . .
C14 C 0.0616(10) 0.0391(14) 0.2914(7) 0.232(8) Uani 1 1 d . . .
H14A H 0.0612 0.1395 0.2842 0.112(3) Uiso 1 1 calc R . .
H14B H 0.0603 0.0209 0.3363 0.112(3) Uiso 1 1 calc R . .
H14C H 0.0093 -0.0028 0.2705 0.112(3) Uiso 1 1 calc R . .
C21 C 0.2276(3) -0.0149(5) 0.0692(2) 0.0537(10) Uani 1 1 d . . .
H21A H 0.1947 -0.0958 0.0850 0.112(3) Uiso 1 1 calc R . .
H21B H 0.2184 -0.0130 0.0233 0.112(3) Uiso 1 1 calc R . .
C22 C 0.3279(3) -0.0370(5) 0.0844(2) 0.0620(12) Uani 1 1 d . . .
H22A H 0.3396 -0.0306 0.1300 0.112(3) Uiso 1 1 calc R . .
H22B H 0.3630 0.0358 0.0639 0.112(3) Uiso 1 1 calc R . .
C23 C 0.3560(4) -0.1832(6) 0.0604(3) 0.0725(14) Uani 1 1 d . . .
H23A H 0.3251 -0.2554 0.0844 0.112(3) Uiso 1 1 calc R . .
H23B H 0.3367 -0.1928 0.0160 0.112(3) Uiso 1 1 calc R . .
C24 C 0.4569(4) -0.2073(8) 0.0667(3) 0.100(2) Uani 1 1 d . . .
H24A H 0.4882 -0.1286 0.0486 0.112(3) Uiso 1 1 calc R . .
H24B H 0.4723 -0.2925 0.0446 0.112(3) Uiso 1 1 calc R . .
H24C H 0.4747 -0.2162 0.1109 0.112(3) Uiso 1 1 calc R . .
C31 C 0.2392(3) 0.2478(5) 0.0795(3) 0.0633(13) Uani 1 1 d . . .
H31A H 0.2992 0.2403 0.0998 0.112(3) Uiso 1 1 calc R . .
H31B H 0.2098 0.3294 0.0977 0.112(3) Uiso 1 1 calc R . .
C32 C 0.2504(4) 0.2754(6) 0.0098(3) 0.0743(14) Uani 1 1 d . . .
H32A H 0.1918 0.2992 -0.0098 0.112(3) Uiso 1 1 calc R . .
H32B H 0.2721 0.1900 -0.0103 0.112(3) Uiso 1 1 calc R . .
C33 C 0.3163(6) 0.3942(6) -0.0011(5) 0.096(2) Uani 1 1 d . . .
H33A H 0.2947 0.4788 0.0197 0.112(3) Uiso 1 1 calc R . .
H33B H 0.3747 0.3697 0.0186 0.112(3) Uiso 1 1 calc R . .
C34 C 0.3290(6) 0.4263(9) -0.0695(5) 0.121(3) Uani 1 1 d . . .
H34A H 0.3510 0.3435 -0.0905 0.112(3) Uiso 1 1 calc R . .
H34B H 0.3722 0.5017 -0.0731 0.112(3) Uiso 1 1 calc R . .
H34C H 0.2720 0.4545 -0.0890 0.112(3) Uiso 1 1 calc R . .
C41 C 0.0893(3) 0.1223(5) 0.0677(2) 0.0583(12) Uani 1 1 d . . .
H41A H 0.0928 0.1213 0.0217 0.112(3) Uiso 1 1 calc R . .
H41B H 0.0586 0.0363 0.0801 0.112(3) Uiso 1 1 calc R . .
C42 C 0.0317(4) 0.2463(7) 0.0860(3) 0.0804(16) Uani 1 1 d . . .
H42A H 0.0598 0.3343 0.0734 0.112(3) Uiso 1 1 calc R . .
H42B H 0.0244 0.2479 0.1317 0.112(3) Uiso 1 1 calc R . .
C43 C -0.0618(4) 0.2276(7) 0.0509(3) 0.0802(16) Uani 1 1 d . . .
H43A H -0.0527 0.2186 0.0056 0.112(3) Uiso 1 1 calc R . .
H43B H -0.0898 0.1409 0.0652 0.112(3) Uiso 1 1 calc R . .
C44 C -0.1246(5) 0.3488(8) 0.0619(4) 0.100(2) Uani 1 1 d . . .
H44A H -0.1443 0.3459 0.1049 0.112(3) Uiso 1 1 calc R . .
H44B H -0.1763 0.3420 0.0330 0.112(3) Uiso 1 1 calc R . .
H44C H -0.0933 0.4362 0.0548 0.112(3) 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'
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
C2 Pt C1 37.87(19) . . ?
C2 Pt Cl2 94.42(14) . . ?
C1 Pt Cl2 94.75(13) . . ?
C2 Pt Cl3 88.00(14) . . ?
C1 Pt Cl3 87.81(13) . . ?
Cl2 Pt Cl3 177.36(5) . . ?
C2 Pt Cl1 160.67(14) . . ?
C1 Pt Cl1 161.16(13) . . ?
Cl2 Pt Cl1 87.61(5) . . ?
Cl3 Pt Cl1 89.76(5) . . ?
C2 C1 C8 122.8(4) . . ?
C2 C1 Pt 70.8(3) . . ?
C8 C1 Pt 118.5(3) . . ?
C1 C2 C3 122.8(5) . . ?
C1 C2 Pt 71.4(3) . . ?
C3 C2 Pt 119.6(4) . . ?
C2 C3 C4 109.1(5) . . ?
C5 C4 C3 116.3(6) . . ?
C6 C5 C4 120.3(9) . . ?
C5 C6 C7 120.4(7) . . ?
C6 C7 C8 114.7(5) . . ?
C1 C8 C7 110.7(5) . . ?
C31 N C21 111.6(4) . . ?
C31 N C41 112.0(3) . . ?
C21 N C41 104.7(3) . . ?
C31 N C11 107.3(4) . . ?
C21 N C11 110.5(3) . . ?
C41 N C11 110.8(4) . . ?
C12 C11 N 116.0(4) . . ?
C13 C12 C11 112.8(7) . . ?
C14 C13 C12 117.9(10) . . ?
C22 C21 N 115.9(4) . . ?
C21 C22 C23 109.1(4) . . ?
C24 C23 C22 112.6(5) . . ?
N C31 C32 116.5(4) . . ?
C31 C32 C33 111.7(5) . . ?
C34 C33 C32 113.7(7) . . ?
C42 C41 N 116.5(4) . . ?
C41 C42 C43 106.8(5) . . ?
C44 C43 C42 112.5(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 2.139(4) . ?
Pt C1 2.147(4) . ?
Pt Cl2 2.3003(12) . ?
Pt Cl3 2.3115(13) . ?
Pt Cl1 2.3238(16) . ?
C1 C2 1.391(7) . ?
C1 C8 1.504(6) . ?
C2 C3 1.512(7) . ?
C3 C4 1.527(9) . ?
C4 C5 1.497(11) . ?
C5 C6 1.409(11) . ?
C6 C7 1.546(11) . ?
C7 C8 1.558(8) . ?
N C31 1.499(6) . ?
N C21 1.519(5) . ?
N C41 1.530(6) . ?
N C11 1.532(6) . ?
C11 C12 1.526(9) . ?
C12 C13 1.515(9) . ?
C13 C14 1.322(14) . ?
C21 C22 1.515(6) . ?
C22 C23 1.532(7) . ?
C23 C24 1.506(8) . ?
C31 C32 1.503(7) . ?
C32 C33 1.507(8) . ?
C33 C34 1.486(12) . ?
C41 C42 1.504(7) . ?
C42 C43 1.551(7) . ?
C43 C44 1.494(8) . ?
