#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014025.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_7014025
loop_
_publ_author_name
'Shima, Takanori'
'Bauer, Eike B.'
'Hampel, Frank'
'Gladysz, J. A.'
_publ_section_title
;
 Alkene metatheses in transition metal coordination spheres:
 dimacrocyclizations that join trans positions of square-planar
 platinum complexes to give topologically novel diphosphine ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1012
_journal_page_last               1028
_journal_paper_doi               10.1039/b400156g
_journal_year                    2004
_chemical_formula_sum            'C38 H46 Cl F5 P2 Pt'
_chemical_formula_weight         890.23
_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                 106.7190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.64790(10)
_cell_length_b                   19.0165(3)
_cell_length_c                   15.0138(2)
_cell_measurement_reflns_used    8701
_cell_measurement_temperature    173(2)
_cell_volume                     3731.89(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  0.5041
_exptl_absorpt_correction_T_min  0.3373
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+2.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                7851
_reflns_number_total             8549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400156g.txt
_cod_data_source_block           ts03
_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      P2(1)/n
_cod_database_code               7014025
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
Pt1 Pt 0.682092(6) -0.554836(4) 0.787715(5) 0.01870(3) Uani 1 1 d . . .
P1 P 0.59694(4) -0.65583(3) 0.72373(4) 0.02045(11) Uani 1 1 d . . .
C1 C 0.46414(17) -0.63658(13) 0.66035(15) 0.0253(5) Uani 1 1 d . . .
H1A H 0.4626 -0.6104 0.6029 0.030 Uiso 1 1 calc R . .
H1B H 0.4271 -0.6814 0.6417 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.64046(5) -0.51627(3) 0.63138(4) 0.02881(12) Uani 1 1 d . . .
C1A C 0.64906(17) -0.69475(12) 0.63519(15) 0.0245(4) Uani 1 1 d . . .
H1AA H 0.6309 -0.7453 0.6291 0.029 Uiso 1 1 calc R . .
H1AB H 0.6158 -0.6721 0.5747 0.029 Uiso 1 1 calc R . .
P2 P 0.76611(4) -0.45087(3) 0.83696(4) 0.02150(12) Uani 1 1 d . . .
C2 C 0.40843(17) -0.59335(14) 0.71706(16) 0.0288(5) Uani 1 1 d . . .
H2A H 0.4090 -0.6198 0.7740 0.035 Uiso 1 1 calc R . .
H2B H 0.4460 -0.5488 0.7365 0.035 Uiso 1 1 calc R . .
C2A C 0.76518(17) -0.68786(13) 0.65531(16) 0.0266(5) Uani 1 1 d . . .
H2AA H 0.7844 -0.6376 0.6644 0.032 Uiso 1 1 calc R . .
H2AB H 0.7992 -0.7131 0.7137 0.032 Uiso 1 1 calc R . .
C3 C 0.29778(18) -0.57643(15) 0.66328(17) 0.0315(5) Uani 1 1 d . . .
H3A H 0.2608 -0.5614 0.7079 0.038 Uiso 1 1 calc R . .
H3B H 0.2646 -0.6198 0.6324 0.038 Uiso 1 1 calc R . .
C3A C 0.80305(18) -0.71751(14) 0.57695(17) 0.0310(5) Uani 1 1 d . . .
H3AA H 0.7621 -0.6970 0.5173 0.037 Uiso 1 1 calc R . .
H3AB H 0.7919 -0.7690 0.5735 0.037 Uiso 1 1 calc R . .
C4 C 0.28728(18) -0.51897(14) 0.58976(17) 0.0317(5) Uani 1 1 d . . .
H4A H 0.3290 -0.5319 0.5482 0.038 Uiso 1 1 calc R . .
H4B H 0.2150 -0.5163 0.5515 0.038 Uiso 1 1 calc R . .
C4A C 0.91635(19) -0.70265(14) 0.58927(18) 0.0347(6) Uani 1 1 d . . .
H4AA H 0.9574 -0.7218 0.6498 0.042 Uiso 1 1 calc R . .
H4AB H 0.9377 -0.7270 0.5396 0.042 Uiso 1 1 calc R . .
C5 C 0.3205(2) -0.44793(14) 0.63133(19) 0.0349(6) Uani 1 1 d . . .
H5A H 0.2929 -0.4322 0.6791 0.042 Uiso 1 1 calc R . .
C5A C 0.93756(19) -0.62586(15) 0.58573(18) 0.0346(6) Uani 1 1 d . . .
H5AA H 0.8943 -0.5998 0.5357 0.041 Uiso 1 1 calc R . .
C6 C 0.3846(2) -0.40585(14) 0.60688(17) 0.0347(6) Uani 1 1 d . . .
H6A H 0.4122 -0.4224 0.5594 0.042 Uiso 1 1 calc R . .
C6A C 1.01083(19) -0.59103(15) 0.64571(19) 0.0351(6) Uani 1 1 d . . .
H6AA H 1.0573 -0.6177 0.6928 0.042 Uiso 1 1 calc R . .
C7 C 0.4191(2) -0.33432(14) 0.6459(2) 0.0408(6) Uani 1 1 d . . .
H7A H 0.3972 -0.3267 0.7026 0.049 Uiso 1 1 calc R . .
H7B H 0.3858 -0.2980 0.5999 0.049 Uiso 1 1 calc R . .
C7A C 1.0276(2) -0.51350(15) 0.6465(2) 0.0375(6) Uani 1 1 d . . .
H7AA H 0.9767 -0.4921 0.5927 0.045 Uiso 1 1 calc R . .
H7AB H 1.0965 -0.5039 0.6400 0.045 Uiso 1 1 calc R . .
C8 C 0.5352(2) -0.32587(14) 0.67013(18) 0.0365(6) Uani 1 1 d . . .
H8A H 0.5580 -0.3386 0.6153 0.044 Uiso 1 1 calc R . .
H8B H 0.5533 -0.2760 0.6852 0.044 Uiso 1 1 calc R . .
C8A C 1.01856(19) -0.47963(15) 0.73594(19) 0.0357(6) Uani 1 1 d . . .
H8AA H 1.0654 -0.5036 0.7902 0.043 Uiso 1 1 calc R . .
H8AB H 1.0393 -0.4297 0.7376 0.043 Uiso 1 1 calc R . .
C9 C 0.59122(18) -0.37159(13) 0.75212(16) 0.0289(5) Uani 1 1 d . . .
H9A H 0.5604 -0.4191 0.7440 0.035 Uiso 1 1 calc R . .
H9B H 0.5819 -0.3514 0.8099 0.035 Uiso 1 1 calc R . .
C9A C 0.90930(18) -0.48427(15) 0.74258(18) 0.0340(6) Uani 1 1 d . . .
H9AA H 0.8886 -0.5343 0.7402 0.041 Uiso 1 1 calc R . .
H9AB H 0.8627 -0.4601 0.6883 0.041 Uiso 1 1 calc R . .
C10 C 0.70575(18) -0.37799(12) 0.76271(15) 0.0261(5) Uani 1 1 d . . .
H10A H 0.7400 -0.3336 0.7891 0.031 Uiso 1 1 calc R . .
H10B H 0.7157 -0.3843 0.7004 0.031 Uiso 1 1 calc R . .
C10A C 0.89801(19) -0.45128(13) 0.83159(18) 0.0308(5) Uani 1 1 d . . .
H10C H 0.9236 -0.4023 0.8361 0.037 Uiso 1 1 calc R . .
H10D H 0.9410 -0.4776 0.8857 0.037 Uiso 1 1 calc R . .
C11 C 0.71490(16) -0.59070(12) 0.91933(14) 0.0215(4) Uani 1 1 d . . .
F12 F 0.54904(11) -0.56640(9) 0.93071(10) 0.0395(4) Uani 1 1 d . . .
C12 C 0.64434(17) -0.59278(14) 0.96898(16) 0.0289(5) Uani 1 1 d . . .
F13 F 0.58975(14) -0.62208(14) 1.10046(12) 0.0717(6) Uani 1 1 d . . .
C13 C 0.6626(2) -0.62140(17) 1.05652(18) 0.0424(7) Uani 1 1 d . . .
F14 F 0.77695(15) -0.67871(13) 1.18447(12) 0.0706(6) Uani 1 1 d . . .
C14 C 0.7574(2) -0.64936(17) 1.09957(18) 0.0438(7) Uani 1 1 d . . .
F15 F 0.92339(12) -0.67778(9) 1.09372(12) 0.0497(4) Uani 1 1 d . . .
C15 C 0.83109(19) -0.64845(14) 1.05361(18) 0.0355(6) Uani 1 1 d . . .
F16 F 0.88489(10) -0.62130(9) 0.92418(11) 0.0398(4) Uani 1 1 d . . .
C16 C 0.80918(17) -0.61899(13) 0.96625(16) 0.0267(5) Uani 1 1 d . . .
C21 C 0.59490(17) -0.72729(12) 0.80389(15) 0.0234(4) Uani 1 1 d . . .
C22 C 0.50465(19) -0.75561(13) 0.81417(16) 0.0302(5) Uani 1 1 d . . .
H22A H 0.4406 -0.7393 0.7759 0.036 Uiso 1 1 calc R . .
C23 C 0.5077(2) -0.80740(14) 0.87967(19) 0.0387(6) Uani 1 1 d . . .
H23A H 0.4456 -0.8260 0.8865 0.046 Uiso 1 1 calc R . .
C24 C 0.6004(2) -0.83240(14) 0.93542(18) 0.0387(6) Uani 1 1 d . . .
H24A H 0.6020 -0.8676 0.9807 0.046 Uiso 1 1 calc R . .
C25 C 0.6908(2) -0.80577(13) 0.92472(17) 0.0342(5) Uani 1 1 d . . .
H25A H 0.7546 -0.8233 0.9619 0.041 Uiso 1 1 calc R . .
C26 C 0.68799(18) -0.75349(12) 0.85968(16) 0.0271(5) Uani 1 1 d . . .
H26A H 0.7503 -0.7352 0.8530 0.032 Uiso 1 1 calc R . .
C31 C 0.77390(17) -0.41895(12) 0.95270(15) 0.0236(4) Uani 1 1 d . . .
C32 C 0.86313(18) -0.38904(13) 1.01040(16) 0.0294(5) Uani 1 1 d . . .
H32A H 0.9242 -0.3895 0.9920 0.035 Uiso 1 1 calc R . .
C33 C 0.8631(2) -0.35864(14) 1.09450(17) 0.0364(6) Uani 1 1 d . . .
H33A H 0.9243 -0.3387 1.1336 0.044 Uiso 1 1 calc R . .
C34 C 0.7750(2) -0.35718(15) 1.12147(17) 0.0402(6) Uani 1 1 d . . .
H34A H 0.7749 -0.3357 1.1786 0.048 Uiso 1 1 calc R . .
C35 C 0.6862(2) -0.38723(15) 1.06480(17) 0.0385(6) Uani 1 1 d . . .
H35A H 0.6253 -0.3863 1.0833 0.046 Uiso 1 1 calc R . .
C36 C 0.68585(18) -0.41843(14) 0.98177(16) 0.0294(5) Uani 1 1 d . . .
H36A H 0.6250 -0.4397 0.9441 0.035 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C11 Pt1 P2 91.50(6) . . ?
C11 Pt1 P1 94.00(6) . . ?
P2 Pt1 P1 174.41(2) . . ?
C11 Pt1 Cl1 178.06(6) . . ?
P2 Pt1 Cl1 90.44(2) . . ?
P1 Pt1 Cl1 84.062(19) . . ?
C21 P1 C1 107.02(11) . . ?
C21 P1 C1A 105.11(10) . . ?
C1 P1 C1A 103.71(10) . . ?
C21 P1 Pt1 116.61(7) . . ?
C1 P1 Pt1 110.85(8) . . ?
C1A P1 Pt1 112.57(8) . . ?
C2 C1 P1 113.24(15) . . ?
C2A C1A P1 114.68(15) . . ?
C31 P2 C10 102.90(11) . . ?
C31 P2 C10A 104.89(11) . . ?
C10 P2 C10A 104.74(11) . . ?
C31 P2 Pt1 118.83(8) . . ?
C10 P2 Pt1 111.22(8) . . ?
C10A P2 Pt1 112.90(8) . . ?
C3 C2 C1 113.08(19) . . ?
C3A C2A C1A 112.21(19) . . ?
C2 C3 C4 113.9(2) . . ?
C2A C3A C4A 113.2(2) . . ?
C5 C4 C3 112.8(2) . . ?
C5A C4A C3A 112.1(2) . . ?
C6 C5 C4 125.3(2) . . ?
C6A C5A C4A 125.8(2) . . ?
C5 C6 C7 127.0(3) . . ?
C5A C6A C7A 126.0(2) . . ?
C6 C7 C8 112.0(2) . . ?
C6A C7A C8A 111.9(2) . . ?
C9 C8 C7 112.2(2) . . ?
C9A C8A C7A 111.2(2) . . ?
C8 C9 C10 113.0(2) . . ?
C8A C9A C10A 112.4(2) . . ?
C9 C10 P2 113.14(16) . . ?
C9A C10A P2 112.98(17) . . ?
C12 C11 C16 113.9(2) . . ?
C12 C11 Pt1 123.21(16) . . ?
C16 C11 Pt1 122.81(16) . . ?
F12 C12 C11 119.6(2) . . ?
F12 C12 C13 116.0(2) . . ?
C11 C12 C13 124.4(2) . . ?
F13 C13 C14 119.7(2) . . ?
F13 C13 C12 121.1(2) . . ?
C14 C13 C12 119.3(2) . . ?
F14 C14 C13 120.6(3) . . ?
F14 C14 C15 120.4(3) . . ?
C13 C14 C15 119.0(2) . . ?
F15 C15 C16 120.8(2) . . ?
F15 C15 C14 119.6(2) . . ?
C16 C15 C14 119.6(2) . . ?
F16 C16 C15 116.4(2) . . ?
F16 C16 C11 119.7(2) . . ?
C15 C16 C11 123.9(2) . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 P1 122.95(18) . . ?
C26 C21 P1 118.58(17) . . ?
C23 C22 C21 120.5(2) . . ?
C22 C23 C24 120.6(2) . . ?
C25 C24 C23 119.6(2) . . ?
C26 C25 C24 119.9(2) . . ?
C25 C26 C21 120.9(2) . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 P2 118.99(17) . . ?
C32 C31 P2 122.05(18) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 119.6(2) . . ?
C36 C35 C34 120.4(2) . . ?
C35 C36 C31 120.5(2) . . ?
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
Pt1 C11 2.015(2) . ?
Pt1 P2 2.2984(6) . ?
Pt1 P1 2.3064(6) . ?
Pt1 Cl1 2.3671(5) . ?
P1 C21 1.821(2) . ?
P1 C1 1.825(2) . ?
P1 C1A 1.834(2) . ?
C1 C2 1.533(3) . ?
C1A C2A 1.531(3) . ?
P2 C31 1.815(2) . ?
P2 C10 1.820(2) . ?
P2 C10A 1.825(2) . ?
C2 C3 1.528(3) . ?
C2A C3A 1.523(3) . ?
C3 C4 1.530(4) . ?
C3A C4A 1.530(3) . ?
C4 C5 1.502(4) . ?
C4A C5A 1.493(4) . ?
C5 C6 1.314(4) . ?
C5A C6A 1.316(4) . ?
C6 C7 1.502(4) . ?
C6A C7A 1.492(4) . ?
C7 C8 1.529(4) . ?
C7A C8A 1.526(4) . ?
C8 C9 1.521(3) . ?
C8A C9A 1.525(3) . ?
C9 C10 1.530(3) . ?
C9A C10A 1.524(3) . ?
C11 C12 1.378(3) . ?
C11 C16 1.386(3) . ?
F12 C12 1.358(3) . ?
C12 C13 1.377(3) . ?
F13 C13 1.342(3) . ?
C13 C14 1.376(4) . ?
F14 C14 1.346(3) . ?
C14 C15 1.374(4) . ?
F15 C15 1.351(3) . ?
C15 C16 1.378(3) . ?
F16 C16 1.358(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.384(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.386(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.389(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.379(3) . ?
