#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312167.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_4312167
loop_
_publ_author_name
'Jesús R. Berenguer'
'María Bernechea'
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
 Alkynyldiphenylphosphine d8 (Pt, Rh, Ir) Complexes: Contrasting Behavior
 toward cis-[Pt(C6F5)2(THF)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8185
_journal_page_last               8198
_journal_paper_doi               10.1021/ic048987j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C65.5 H33 Cl3 F20 O2 P2 Pt2'
_chemical_formula_weight         1790.39
_chemical_name_common            mbn294
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                102.8900(10)
_cell_angle_beta                 100.5700(10)
_cell_angle_gamma                99.7760(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6299(2)
_cell_length_b                   12.1801(2)
_cell_length_c                   12.2589(2)
_cell_measurement_reflns_used    17489
_cell_measurement_temperature    173.0(10)
_cell_volume                     1623.30(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0796418
_diffrn_orient_matrix_UB_12      0.0127975
_diffrn_orient_matrix_UB_13      -0.0205722
_diffrn_orient_matrix_UB_21      0.0411921
_diffrn_orient_matrix_UB_22      0.0171299
_diffrn_orient_matrix_UB_23      0.082962
_diffrn_orient_matrix_UB_31      0.0002693
_diffrn_orient_matrix_UB_32      -0.0836472
_diffrn_orient_matrix_UB_33      -0.0094515
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25706
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             859
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.637
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.383
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                6917
_reflns_number_total             7694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048987jsi20040727_111735_6.cif
_cod_data_source_block           for_complex_10.1.5CH2Cl2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C65.50 H33 Cl3 F20 O2 P2 Pt2'
_cod_database_code               4312167
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
Pt1 Pt 0.901469(13) 0.918975(13) 0.138634(13) 0.02181(7) Uani 1 1 d . . .
P1 P 1.14478(10) 1.13574(10) 0.15231(10) 0.0241(2) Uani 1 1 d . . .
O1 O 1.0208(3) 1.0741(3) 0.1485(3) 0.0273(7) Uani 1 1 d . . .
C1 C 0.8065(4) 0.9243(4) -0.0289(4) 0.0247(9) Uani 1 1 d . . .
C2 C 0.7718(4) 0.9957(4) 0.0391(4) 0.0239(9) Uani 1 1 d . . .
C3 C 0.7183(4) 1.0863(4) 0.0892(4) 0.0278(9) Uani 1 1 d . . .
C4 C 0.6266(5) 1.1183(5) 0.0195(5) 0.0444(13) Uani 1 1 d . . .
H4 H 0.5993 1.079 -0.0578 0.053 Uiso 1 1 calc R . .
C5 C 0.5772(6) 1.2074(6) 0.0653(6) 0.0519(15) Uani 1 1 d . . .
H5 H 0.5165 1.2283 0.0189 0.062 Uiso 1 1 calc R . .
C6 C 0.6175(6) 1.2663(5) 0.1805(6) 0.0475(14) Uani 1 1 d . . .
H6 H 0.5837 1.3266 0.2112 0.057 Uiso 1 1 calc R . .
C7 C 0.7065(6) 1.2364(5) 0.2490(5) 0.0438(13) Uani 1 1 d . . .
H7 H 0.7341 1.2769 0.326 0.053 Uiso 1 1 calc R . .
C8 C 0.7563(5) 1.1454(5) 0.2038(4) 0.0371(11) Uani 1 1 d . . .
H8 H 0.8158 1.1241 0.2513 0.045 Uiso 1 1 calc R . .
C9 C 1.1437(4) 1.2848(4) 0.1593(5) 0.0309(10) Uani 1 1 d . . .
C10 C 1.2484(5) 1.3660(5) 0.1815(6) 0.0448(13) Uani 1 1 d . . .
H10 H 1.3219 1.3447 0.1936 0.054 Uiso 1 1 calc R . .
C11 C 1.2439(6) 1.4803(5) 0.1858(6) 0.0569(17) Uani 1 1 d . . .
H11 H 1.3146 1.5352 0.1989 0.068 Uiso 1 1 calc R . .
C12 C 1.1366(6) 1.5120(5) 0.1709(7) 0.0624(19) Uani 1 1 d . . .
H12 H 1.1341 1.5889 0.1759 0.075 Uiso 1 1 calc R . .
C13 C 1.0317(6) 1.4301(5) 0.1484(7) 0.0607(18) Uani 1 1 d . . .
H13 H 0.9585 1.452 0.1375 0.073 Uiso 1 1 calc R . .
C14 C 1.0340(5) 1.3151(5) 0.1419(6) 0.0448(13) Uani 1 1 d . . .
H14 H 0.9632 1.2598 0.1263 0.054 Uiso 1 1 calc R . .
C15 C 1.2553(4) 1.1290(4) 0.2711(4) 0.0285(9) Uani 1 1 d . . .
C16 C 1.2256(5) 1.1417(5) 0.3782(5) 0.0409(12) Uani 1 1 d . . .
H16 H 1.15 1.1528 0.386 0.049 Uiso 1 1 calc R . .
C17 C 1.3099(5) 1.1375(6) 0.4728(5) 0.0477(14) Uani 1 1 d . . .
H17 H 1.29 1.1446 0.5438 0.057 Uiso 1 1 calc R . .
C18 C 1.4219(5) 1.1232(6) 0.4625(5) 0.0521(16) Uani 1 1 d . . .
H18 H 1.4786 1.1236 0.5269 0.063 Uiso 1 1 calc R . .
C19 C 1.4509(5) 1.1082(6) 0.3570(5) 0.0477(14) Uani 1 1 d . . .
H19 H 1.5261 1.0954 0.3499 0.057 Uiso 1 1 calc R . .
C20 C 1.3690(4) 1.1120(5) 0.2618(4) 0.0388(12) Uani 1 1 d . . .
H20 H 1.3898 1.1033 0.1912 0.047 Uiso 1 1 calc R . .
C21 C 0.7832(4) 0.7821(4) 0.1403(4) 0.0247(9) Uani 1 1 d . . .
C22 C 0.6752(4) 0.7912(4) 0.1720(4) 0.0326(10) Uani 1 1 d . . .
C23 C 0.5906(4) 0.6962(5) 0.1713(5) 0.0395(12) Uani 1 1 d . . .
C24 C 0.6078(5) 0.5890(5) 0.1388(5) 0.0414(13) Uani 1 1 d . . .
C25 C 0.7137(5) 0.5739(4) 0.1062(5) 0.0401(12) Uani 1 1 d . . .
C26 C 0.7990(4) 0.6694(4) 0.1111(5) 0.0344(11) Uani 1 1 d . . .
C27 C 1.0203(4) 0.8803(4) 0.2601(4) 0.0250(9) Uani 1 1 d . . .
C28 C 1.0028(4) 0.8754(5) 0.3669(4) 0.0335(10) Uani 1 1 d . . .
C29 C 1.0860(5) 0.8498(5) 0.4481(4) 0.0431(13) Uani 1 1 d . . .
C30 C 1.1906(5) 0.8255(5) 0.4206(5) 0.0426(13) Uani 1 1 d . . .
C31 C 1.2105(4) 0.8283(5) 0.3143(5) 0.0381(11) Uani 1 1 d . . .
C32 C 1.1262(4) 0.8548(4) 0.2375(4) 0.0299(10) Uani 1 1 d . . .
F22 F 0.6505(3) 0.8962(2) 0.2070(3) 0.0451(8) Uani 1 1 d . . .
F23 F 0.4881(3) 0.7124(3) 0.2050(4) 0.0628(11) Uani 1 1 d . . .
F24 F 0.5246(3) 0.4959(3) 0.1336(4) 0.0612(11) Uani 1 1 d . . .
F25 F 0.7335(3) 0.4674(3) 0.0748(4) 0.0616(11) Uani 1 1 d . . .
F26 F 0.9028(3) 0.6503(2) 0.0850(3) 0.0448(8) Uani 1 1 d . . .
F28 F 0.9024(3) 0.8986(3) 0.3985(3) 0.0472(8) Uani 1 1 d . . .
F29 F 1.0650(3) 0.8446(4) 0.5508(3) 0.0639(11) Uani 1 1 d . . .
F30 F 1.2725(3) 0.8003(4) 0.4972(4) 0.0683(11) Uani 1 1 d . . .
F31 F 1.3125(3) 0.8046(3) 0.2883(3) 0.0544(9) Uani 1 1 d . . .
F32 F 1.1497(3) 0.8554(3) 0.1328(3) 0.0406(7) Uani 1 1 d . . .
C80 C 0.732(3) 0.573(7) 0.385(5) 0.95(3) Uani 0.75 1 d PD . .
H80A H 0.7061 0.5278 0.3056 1.139 Uiso 0.75 1 calc PR . .
H80B H 0.7303 0.6528 0.3878 1.139 Uiso 0.75 1 calc PR . .
Cl1 Cl 0.638(3) 0.5207(14) 0.4667(19) 0.95(3) Uani 0.75 1 d PD . .
Cl2 Cl 0.877(3) 0.5622(19) 0.4430(18) 0.95(3) Uani 0.75 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
C21 Pt1 C27 88.28(18) . . ?
C21 Pt1 O1 174.64(15) . . ?
C27 Pt1 O1 91.96(15) . . ?
C21 Pt1 C1 92.75(17) . . ?
C27 Pt1 C1 159.91(19) . . ?
O1 Pt1 C1 88.86(15) . . ?
C21 Pt1 C2 96.22(17) . . ?
C27 Pt1 C2 166.70(17) . . ?
O1 Pt1 C2 82.40(14) . . ?
C1 Pt1 C2 32.71(17) . . ?
O1 P1 C1 111.4(2) . 2_775 ?
O1 P1 C15 113.8(2) . . ?
C1 P1 C15 105.3(2) 2_775 . ?
O1 P1 C9 108.4(2) . . ?
C1 P1 C9 108.9(2) 2_775 . ?
C15 P1 C9 109.0(2) . . ?
P1 O1 Pt1 148.9(2) . . ?
C2 C1 P1 158.4(4) . 2_775 ?
C2 C1 Pt1 76.2(3) . . ?
P1 C1 Pt1 119.5(2) 2_775 . ?
C1 C2 C3 164.1(4) . . ?
C1 C2 Pt1 71.1(3) . . ?
C3 C2 Pt1 124.5(3) . . ?
C8 C3 C4 118.8(5) . . ?
C8 C3 C2 121.8(4) . . ?
C4 C3 C2 119.4(4) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C3 C8 C7 120.6(5) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C14 120.9(5) . . ?
C10 C9 P1 121.2(4) . . ?
C14 C9 P1 117.8(4) . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 118.6(5) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 P1 123.0(4) . . ?
C16 C15 P1 118.0(4) . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 113.9(4) . . ?
C26 C21 Pt1 124.0(3) . . ?
C22 C21 Pt1 122.1(3) . . ?
F22 C22 C23 117.2(4) . . ?
F22 C22 C21 120.0(4) . . ?
C23 C22 C21 122.8(5) . . ?
C24 C23 F23 119.5(5) . . ?
C24 C23 C22 121.3(5) . . ?
F23 C23 C22 119.2(5) . . ?
C23 C24 F24 121.9(5) . . ?
C23 C24 C25 118.9(5) . . ?
F24 C24 C25 119.2(5) . . ?
F25 C25 C26 120.9(5) . . ?
F25 C25 C24 119.8(5) . . ?
C26 C25 C24 119.3(5) . . ?
F26 C26 C25 116.8(4) . . ?
F26 C26 C21 119.3(4) . . ?
C25 C26 C21 123.8(5) . . ?
C28 C27 C32 115.3(4) . . ?
C28 C27 Pt1 124.3(3) . . ?
C32 C27 Pt1 120.3(3) . . ?
F28 C28 C27 120.6(4) . . ?
F28 C28 C29 116.4(4) . . ?
C27 C28 C29 122.9(5) . . ?
F29 C29 C30 119.8(5) . . ?
F29 C29 C28 121.1(5) . . ?
C30 C29 C28 119.0(5) . . ?
F30 C30 C31 120.0(5) . . ?
F30 C30 C29 120.3(5) . . ?
C31 C30 C29 119.6(5) . . ?
F31 C31 C32 121.7(5) . . ?
F31 C31 C30 119.2(5) . . ?
C32 C31 C30 119.1(5) . . ?
C31 C32 F32 116.9(4) . . ?
C31 C32 C27 123.9(5) . . ?
F32 C32 C27 119.2(4) . . ?
Cl2 C80 Cl1 108.0(9) . . ?
Cl2 C80 H80A 110.1 . . ?
Cl1 C80 H80A 110.1 . . ?
Cl2 C80 H80B 110.1 . . ?
Cl1 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
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 C21 1.979(4) . ?
Pt1 C27 2.032(4) . ?
Pt1 O1 2.111(3) . ?
Pt1 C1 2.167(4) . ?
Pt1 C2 2.224(4) . ?
P1 O1 1.496(3) . ?
P1 C1 1.763(5) 2_775 ?
P1 C15 1.784(5) . ?
P1 C9 1.801(5) . ?
C1 C2 1.238(6) . ?
C1 P1 1.763(5) 2_775 ?
C2 C3 1.434(6) . ?
C3 C8 1.378(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.371(8) . ?
C4 H4 0.93 . ?
C5 C6 1.386(9) . ?
C5 H5 0.93 . ?
C6 C7 1.362(8) . ?
C6 H6 0.93 . ?
C7 C8 1.390(7) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.372(7) . ?
C9 C14 1.379(7) . ?
C10 C11 1.391(8) . ?
C10 H10 0.93 . ?
C11 C12 1.361(10) . ?
C11 H11 0.93 . ?
C12 C13 1.379(9) . ?
C12 H12 0.93 . ?
C13 C14 1.391(8) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C20 1.393(7) . ?
C15 C16 1.401(7) . ?
C16 C17 1.391(7) . ?
C16 H16 0.93 . ?
C17 C18 1.368(8) . ?
C17 H17 0.93 . ?
C18 C19 1.376(8) . ?
C18 H18 0.93 . ?
C19 C20 1.380(7) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C26 1.391(7) . ?
C21 C22 1.397(6) . ?
C22 F22 1.352(6) . ?
C22 C23 1.383(7) . ?
C23 C24 1.337(8) . ?
C23 F23 1.361(6) . ?
C24 F24 1.341(6) . ?
C24 C25 1.392(8) . ?
C25 F25 1.340(6) . ?
C25 C26 1.378(7) . ?
C26 F26 1.349(5) . ?
C27 C28 1.374(6) . ?
C27 C32 1.380(6) . ?
C28 F28 1.350(6) . ?
C28 C29 1.383(7) . ?
C29 F29 1.339(6) . ?
C29 C30 1.382(8) . ?
C30 F30 1.336(6) . ?
C30 C31 1.372(8) . ?
C31 F31 1.344(6) . ?
C31 C32 1.362(7) . ?
C32 F32 1.363(5) . ?
C80 Cl2 1.746(10) . ?
C80 Cl1 1.749(10) . ?
C80 H80A 0.97 . ?
C80 H80B 0.97 . ?
