#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014088.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_7014088
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            'C20 H10 Cl2 F20 P2 Pt'
_chemical_formula_weight         958.21
_chemical_name_common            trans-[PhP(C2F5)2]2PtCl2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.911(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1326(9)
_cell_length_b                   12.010(2)
_cell_length_c                   11.5424(11)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.48
_cell_volume                     1379.2(3)
_computing_cell_refinement       'Siemens XSCANS, v. 2.31'
_computing_data_collection       'Siemens XSCANS, v. 2.31'
_computing_data_reduction        'Siemens SHELXTL, v. 5.03'
_computing_molecular_graphics    'Siemens SHELXTL, v. 5.03'
_computing_publication_material  'Siemens SHELXTL, v. 5.03'
_computing_structure_refinement  'Siemens Shelxtl, v. 5.03'
_computing_structure_solution    'Siemens Shelxtl, v. 5.03'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3152
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.546
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.2641
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.945
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0731P)²+2.7882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1098
_refine_ls_wR_factor_obs         0.1058
_reflns_number_observed          2205
_reflns_number_total             2418
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b400995a.txt
_cod_data_source_block           pk001
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+2.7882P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+2.7882P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014088
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.0173(2) Uani 1 d S .
P1 P 0.06303(12) 0.59142(11) -0.15511(11) 0.0201(3) Uani 1 d . .
Cl1 Cl 0.15522(12) 0.36878(11) -0.03053(12) 0.0291(3) Uani 1 d . .
C1 C -0.0113(8) 0.5201(6) -0.3013(7) 0.033(2) Uani 1 d . .
C2 C -0.1507(7) 0.4680(8) -0.3101(6) 0.043(2) Uani 1 d . .
C3 C 0.0070(6) 0.7412(5) -0.1837(5) 0.0343(13) Uani 1 d . .
C4 C 0.0725(7) 0.8233(5) -0.0881(7) 0.044(2) Uani 1 d . .
C5 C 0.2389(5) 0.6055(4) -0.1598(4) 0.0215(10) Uani 1 d . .
C6 C 0.2844(6) 0.6243(5) -0.2651(5) 0.0302(12) Uani 1 d . .
H6A H 0.2230(6) 0.6239(5) -0.3384(5) 0.036 Uiso 1 calc R .
C7 C 0.4196(6) 0.6433(6) -0.2618(6) 0.0384(14) Uani 1 d . .
H7A H 0.4513(6) 0.6550(6) -0.3332(6) 0.046 Uiso 1 calc R .
C8 C 0.5085(6) 0.6455(5) -0.1558(6) 0.0355(14) Uani 1 d . .
H8A H 0.6010(6) 0.6597(5) -0.1542(6) 0.043 Uiso 1 calc R .
C9 C 0.4643(5) 0.6272(5) -0.0525(5) 0.0324(13) Uani 1 d . .
H9A H 0.5266(5) 0.6279(5) 0.0202(5) 0.039 Uiso 1 calc R .
C10 C 0.3281(5) 0.6075(5) -0.0529(5) 0.0269(11) Uani 1 d . .
H10A H 0.2974(5) 0.5958(5) 0.0189(5) 0.032 Uiso 1 calc R .
F1 F 0.0723(3) 0.4359(3) -0.3176(3) 0.0433(9) Uani 1 d . .
F2 F -0.0207(4) 0.5911(4) -0.3935(3) 0.0507(10) Uani 1 d . .
F3 F -0.1908(4) 0.4264(5) -0.4177(3) 0.0620(13) Uani 1 d . .
F4 F -0.2367(5) 0.5454(6) -0.2904(5) 0.0694(13) Uani 1 d . .
F5 F -0.1466(4) 0.3850(4) -0.2338(3) 0.0569(11) Uani 1 d . .
F6 F 0.0390(5) 0.7786(4) -0.2859(4) 0.0578(11) Uani 1 d . .
F7 F -0.1279(4) 0.7481(3) -0.1980(3) 0.0475(10) Uani 1 d . .
F8 F -0.0064(5) 0.9096(4) -0.0831(6) 0.084(2) Uani 1 d . .
F9 F 0.1884(5) 0.8603(4) -0.1101(5) 0.0681(13) Uani 1 d . .
F10 F 0.0996(4) 0.7765(3) 0.0178(3) 0.0470(9) Uani 1 d . .
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 . 3_565 ?
P1 Pt1 Cl1 95.23(5) . 3_565 ?
P1 Pt1 Cl1 84.77(5) 3_565 3_565 ?
P1 Pt1 Cl1 84.77(5) . . ?
P1 Pt1 Cl1 95.23(5) 3_565 . ?
Cl1 Pt1 Cl1 180.0 3_565 . ?
C5 P1 C3 99.8(2) . . ?
C5 P1 C1 104.0(3) . . ?
C3 P1 C1 102.5(3) . . ?
C5 P1 Pt1 119.5(2) . . ?
C3 P1 Pt1 118.2(2) . . ?
C1 P1 Pt1 110.7(2) . . ?
F2 C1 F1 108.3(6) . . ?
F2 C1 C2 106.2(6) . . ?
F1 C1 C2 106.2(6) . . ?
F2 C1 P1 111.6(5) . . ?
F1 C1 P1 107.7(5) . . ?
C2 C1 P1 116.4(5) . . ?
F4 C2 F5 110.7(7) . . ?
F4 C2 F3 109.3(6) . . ?
F5 C2 F3 107.7(7) . . ?
F4 C2 C1 109.3(8) . . ?
F5 C2 C1 110.5(6) . . ?
F3 C2 C1 109.3(6) . . ?
F7 C3 F6 106.1(5) . . ?
F7 C3 C4 109.9(5) . . ?
F6 C3 C4 105.7(5) . . ?
F7 C3 P1 110.0(4) . . ?
F6 C3 P1 110.6(4) . . ?
C4 C3 P1 114.2(4) . . ?
F8 C4 F9 108.2(5) . . ?
F8 C4 F10 108.3(6) . . ?
F9 C4 F10 106.4(6) . . ?
F8 C4 C3 110.7(6) . . ?
F9 C4 C3 110.9(5) . . ?
F10 C4 C3 112.2(5) . . ?
C10 C5 C6 120.3(5) . . ?
C10 C5 P1 117.3(4) . . ?
C6 C5 P1 122.2(4) . . ?
C7 C6 C5 119.4(6) . . ?
C8 C7 C6 120.4(6) . . ?
C9 C8 C7 120.3(5) . . ?
C8 C9 C10 120.6(5) . . ?
C5 C10 C9 118.9(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
Pt1 P1 2.2916(12) . ?
Pt1 P1 2.2917(12) 3_565 ?
Pt1 Cl1 2.3002(12) 3_565 ?
Pt1 Cl1 2.3002(12) . ?
P1 C5 1.801(5) . ?
P1 C3 1.897(6) . ?
P1 C1 1.915(7) . ?
C1 F2 1.353(9) . ?
C1 F1 1.355(9) . ?
C1 C2 1.531(11) . ?
C2 F4 1.323(10) . ?
C2 F5 1.325(10) . ?
C2 F3 1.328(8) . ?
C3 F7 1.348(7) . ?
C3 F6 1.357(7) . ?
C3 C4 1.533(10) . ?
C4 F8 1.318(7) . ?
C4 F9 1.324(7) . ?
C4 F10 1.326(8) . ?
C5 C10 1.385(8) . ?
C5 C6 1.398(7) . ?
C6 C7 1.382(8) . ?
C7 C8 1.376(9) . ?
C8 C9 1.368(8) . ?
C9 C10 1.399(7) . ?
