#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014087.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_7014087
loop_
_publ_author_name
'Palcic, Jason D.'
'Kapoor, P. N.'
'Roddick, Dean M.'
'Peters, R. Gregory'
_publ_section_title
;
 Perfluoroalkylphosphine coordination chemistry of platinum: synthesis
 of (C2F5)2PPh and (C2F5)PPh2 complexes of platinum(II).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1644
_journal_page_last               1647
_journal_paper_doi               10.1039/b400995a
_journal_year                    2004
_chemical_formula_sum            'C28 H20 Cl2 F10 P2 Pt'
_chemical_formula_weight         874.37
_chemical_name_common            trans-[Ph2P(C2F5)]2PtCl2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.426(8)
_cell_angle_beta                 106.208(12)
_cell_angle_gamma                102.847(11)
_cell_formula_units_Z            1
_cell_length_a                   8.0451(13)
_cell_length_b                   10.2057(12)
_cell_length_c                   10.9332(15)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.09
_cell_volume                     747.8(2)
_computing_cell_refinement       'Bruker XSCANS V. 2.31'
_computing_data_collection       'Bruker XSCANS V. 2.31'
_computing_data_reduction        'Bruker SHELXTL V. 5.10'
_computing_molecular_graphics    'Bruker SHELXTL V. 5.10'
_computing_publication_material  'Bruker SHELXTL V. 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.492
_diffrn_measured_fraction_theta_max 0.492
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       -3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1290
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         8.51
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  0.5710
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                1289
_reflns_number_total             1290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400995a.txt
_cod_data_source_block           dmr824
_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_cell_volume        747.75(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014087
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 0.0000 0.0000 0.0000 0.02704(13) Uani 1 2 d S . .
P1 P 0.21910(14) 0.01927(16) 0.19901(14) 0.0282(3) Uani 1 1 d . . .
Cl1 Cl 0.20217(15) 0.13899(19) -0.05958(17) 0.0428(4) Uani 1 1 d . . .
C1 C 0.4735(6) 0.1389(7) 0.2578(7) 0.0354(13) Uani 1 1 d . . .
C2 C 0.5294(8) 0.3093(11) 0.3281(9) 0.052(2) Uani 1 1 d . . .
F1 F 0.5830(4) 0.1052(5) 0.3534(5) 0.0512(11) Uani 1 1 d . . .
F2 F 0.5199(4) 0.0976(5) 0.1437(5) 0.0500(10) Uani 1 1 d . . .
F3 F 0.6871(10) 0.3713(9) 0.3213(11) 0.108(3) Uani 1 1 d . . .
F4 F 0.5614(9) 0.3618(9) 0.4671(8) 0.0815(16) Uani 1 1 d . . .
F5 F 0.4023(8) 0.3547(8) 0.2753(10) 0.081(2) Uani 1 1 d . . .
C11 C 0.2398(6) -0.1628(7) 0.1644(6) 0.0320(12) Uani 1 1 d . . .
C12 C 0.2892(10) -0.2285(9) 0.0512(9) 0.0501(17) Uani 1 1 d . . .
H12A H 0.3129 -0.1784 -0.0015 0.060 Uiso 1 1 calc R . .
C13 C 0.3031(11) -0.3709(11) 0.0169(11) 0.063(2) Uani 1 1 d . . .
H13A H 0.3415 -0.4133 -0.0561 0.076 Uiso 1 1 calc R . .
C14 C 0.2606(10) -0.4477(10) 0.0897(13) 0.065(2) Uani 1 1 d . . .
H14A H 0.2654 -0.5438 0.0638 0.078 Uiso 1 1 calc R . .
C15 C 0.2100(10) -0.3828(12) 0.2024(13) 0.064(2) Uani 1 1 d . . .
H15A H 0.1837 -0.4342 0.2537 0.076 Uiso 1 1 calc R . .
C16 C 0.1990(8) -0.2428(9) 0.2375(8) 0.0476(16) Uani 1 1 d . . .
H16A H 0.1633 -0.2003 0.3122 0.057 Uiso 1 1 calc R . .
C21 C 0.1905(6) 0.1026(8) 0.3658(6) 0.0343(13) Uani 1 1 d . . .
C22 C 0.2922(7) 0.0976(9) 0.4880(8) 0.0466(16) Uani 1 1 d . . .
H22A H 0.3722 0.0445 0.4832 0.056 Uiso 1 1 calc R . .
C23 C 0.2780(8) 0.1697(12) 0.6174(8) 0.0530(19) Uani 1 1 d . . .
H23A H 0.3427 0.1620 0.6979 0.064 Uiso 1 1 calc R . .
C24 C 0.1619(9) 0.2551(11) 0.6226(8) 0.062(2) Uani 1 1 d . . .
H24A H 0.1533 0.3083 0.7087 0.074 Uiso 1 1 calc R . .
C25 C 0.0629(8) 0.2601(9) 0.5030(8) 0.0553(19) Uani 1 1 d . . .
H25A H -0.0134 0.3166 0.5083 0.066 Uiso 1 1 calc R . .
C26 C 0.0726(7) 0.1829(9) 0.3726(7) 0.0446(16) Uani 1 1 d . . .
H26A H 0.0008 0.1850 0.2908 0.054 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
P1 Pt1 P1 180.0 . 2 ?
P1 Pt1 Cl1 82.99(5) . 2 ?
P1 Pt1 Cl1 97.01(5) 2 2 ?
P1 Pt1 Cl1 97.01(5) . . ?
P1 Pt1 Cl1 82.99(5) 2 . ?
Cl1 Pt1 Cl1 180.0 2 . ?
C11 P1 C21 111.2(3) . . ?
C11 P1 C1 99.6(2) . . ?
C21 P1 C1 99.9(3) . . ?
C11 P1 Pt1 109.89(19) . . ?
C21 P1 Pt1 116.25(18) . . ?
C1 P1 Pt1 118.52(19) . . ?
F2 C1 F1 106.3(4) . . ?
F2 C1 C2 108.2(5) . . ?
F1 C1 C2 106.6(6) . . ?
F2 C1 P1 108.9(4) . . ?
F1 C1 P1 108.5(4) . . ?
C2 C1 P1 117.7(3) . . ?
F5 C2 F3 111.3(10) . . ?
F5 C2 F4 105.7(7) . . ?
F3 C2 F4 106.6(8) . . ?
F5 C2 C1 113.4(6) . . ?
F3 C2 C1 109.4(6) . . ?
F4 C2 C1 110.2(8) . . ?
C16 C11 C12 118.7(6) . . ?
C16 C11 P1 124.3(5) . . ?
C12 C11 P1 116.9(5) . . ?
C11 C12 C13 119.6(7) . . ?
C14 C13 C12 120.4(7) . . ?
C13 C14 C15 120.2(8) . . ?
C16 C15 C14 119.5(8) . . ?
C15 C16 C11 121.6(7) . . ?
C22 C21 C26 119.4(5) . . ?
C22 C21 P1 122.2(4) . . ?
C26 C21 P1 118.3(5) . . ?
C21 C22 C23 121.8(6) . . ?
C22 C23 C24 117.7(7) . . ?
C25 C24 C23 120.4(6) . . ?
C24 C25 C26 121.5(6) . . ?
C21 C26 C25 119.2(6) . . ?
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 P1 2.2961(13) . ?
Pt1 P1 2.2961(13) 2 ?
Pt1 Cl1 2.3070(12) 2 ?
Pt1 Cl1 2.3070(12) . ?
P1 C11 1.812(6) . ?
P1 C21 1.813(5) . ?
P1 C1 1.917(5) . ?
C1 F2 1.348(7) . ?
C1 F1 1.368(7) . ?
C1 C2 1.517(12) . ?
C2 F5 1.292(13) . ?
C2 F3 1.321(9) . ?
C2 F4 1.338(12) . ?
C11 C16 1.384(9) . ?
C11 C12 1.388(9) . ?
C12 C13 1.401(12) . ?
C13 C14 1.361(15) . ?
C14 C15 1.388(17) . ?
C15 C16 1.368(13) . ?
C21 C22 1.384(9) . ?
C21 C26 1.385(10) . ?
C22 C23 1.386(10) . ?
C23 C24 1.411(14) . ?
C24 C25 1.353(13) . ?
C25 C26 1.389(9) . ?
