#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:33:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179976 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027077
loop_
_publ_author_name
'Banger, Kulbinder K.'
'Banham, Russell P.'
'Brisdon, Alan K.'
'Cross, Wendy I.'
'Damant, Greame'
'Parsons, Simon'
'Pritchard, Robin G.'
'Sousa-Pedrares, Antonio'
_publ_section_title
;
 Synthesis and co-ordination chemistry of perfluorovinyl phosphine
 derivatives. Single crystal structures of PPh(CFCF2)2,
 cis-[PtCl2{PPh2(CFCF2)}2] and [{AuCl[PPh2(CFCF2)]}2]
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              427
_journal_paper_doi               10.1039/a806535g
_journal_year                    1999
_chemical_formula_moiety         PhP(CF=CF2)2
_chemical_formula_sum            'C10 H5 F6 P'
_chemical_formula_weight         270.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'Calculated positions'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.486(2)
_cell_length_b                   26.719(7)
_cell_length_c                   10.717(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2143.6(10)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
; 
Stoe Stadi-4 diffractometer with 
Oxford Cryosystems variable temperature device. 
;
_diffrn_measurement_method       'Omega-theta with learnt-profile (Clegg)'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8581
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0419
_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)+(0.0402P)²+1.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1048
_refine_ls_wR_factor_obs         0.0899
_reflns_number_observed          2664
_reflns_number_total             3768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806535gsup1.cif
_cod_data_source_block           phpcf2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0490P] 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^)+(0.0402P)^2^+1.0490P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2143.5(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.49532(10) 0.59168(3) 0.90051(7) 0.0265(2) Uani 1 d .
C1 C 0.4143(4) 0.65491(11) 0.9334(3) 0.0239(6) Uani 1 d .
C2 C 0.2965(4) 0.67978(12) 0.8536(3) 0.0313(7) Uani 1 d .
H2 H 0.2630(4) 0.66477(12) 0.7767(3) 0.038 Uiso 1 calc R
C3 C 0.2282(4) 0.72587(13) 0.8853(3) 0.0370(8) Uani 1 d .
H3 H 0.1491(4) 0.74254(13) 0.8296(3) 0.044 Uiso 1 calc R
C4 C 0.2738(4) 0.74806(12) 0.9971(3) 0.0335(7) Uani 1 d .
H4 H 0.2276(4) 0.78007(12) 1.0181(3) 0.040 Uiso 1 calc R
C5 C 0.3876(4) 0.72323(12) 1.0784(3) 0.0296(7) Uani 1 d .
H5 H 0.4165(4) 0.73798(12) 1.1566(3) 0.036 Uiso 1 calc R
C6 C 0.4596(4) 0.67719(11) 1.0472(3) 0.0262(6) Uani 1 d .
H6 H 0.5394(4) 0.66081(11) 1.1029(3) 0.031 Uiso 1 calc R
C1A C 0.7306(4) 0.59952(11) 0.9341(3) 0.0263(6) Uani 1 d .
F1A F 0.8198(2) 0.64029(7) 0.8928(2) 0.0365(4) Uani 1 d .
C2A C 0.8267(4) 0.56636(12) 0.9959(3) 0.0334(7) Uani 1 d .
F2A F 1.0002(2) 0.57051(8) 1.0165(2) 0.0484(5) Uani 1 d .
F3A F 0.7644(3) 0.52473(7) 1.0434(2) 0.0469(5) Uani 1 d .
C1B C 0.5067(4) 0.59309(12) 0.7322(3) 0.0294(7) Uani 1 d .
F1B F 0.5962(3) 0.63013(7) 0.6717(2) 0.0428(5) Uani 1 d .
C2B C 0.4324(4) 0.55930(13) 0.6595(3) 0.0361(8) Uani 1 d .
F2B F 0.4420(3) 0.55946(8) 0.5364(2) 0.0525(6) Uani 1 d .
F3B F 0.3381(3) 0.52106(8) 0.6992(2) 0.0554(6) Uani 1 d .
P1' P 0.99438(10) 0.59352(3) 0.33920(7) 0.0253(2) Uani 1 d .
C1' C 0.9124(4) 0.65643(11) 0.3027(2) 0.0240(6) Uani 1 d .
C2' C 0.9568(4) 0.67807(11) 0.1891(3) 0.0266(6) Uani 1 d .
H2' H 1.0350(4) 0.66110(11) 0.1338(3) 0.032 Uiso 1 calc R
C3' C 0.8878(4) 0.72410(13) 0.1565(3) 0.0322(7) Uani 1 d .
H3' H 0.9183(4) 0.73854(13) 0.0784(3) 0.039 Uiso 1 calc R
C4' C 0.7743(4) 0.74956(12) 0.2363(3) 0.0336(7) Uani 1 d .
H4' H 0.7293(4) 0.78166(12) 0.2147(3) 0.040 Uiso 1 calc R
C5' C 0.7278(4) 0.72730(13) 0.3484(3) 0.0367(8) Uani 1 d .
H5' H 0.6482(4) 0.74414(13) 0.4030(3) 0.044 Uiso 1 calc R
C6' C 0.7947(4) 0.68136(12) 0.3820(3) 0.0323(7) Uani 1 d .
H6' H 0.7609(4) 0.66659(12) 0.4590(3) 0.039 Uiso 1 calc R
C1A' C 1.0061(4) 0.59612(11) 0.5075(3) 0.0260(6) Uani 1 d .
F1A' F 1.1001(2) 0.63332(7) 0.5659(2) 0.0397(5) Uani 1 d .
C2A' C 0.9337(4) 0.56312(12) 0.5816(3) 0.0310(7) Uani 1 d .
F2A' F 0.9462(3) 0.56359(8) 0.7043(2) 0.0441(5) Uani 1 d .
F3A' F 0.8367(2) 0.52469(7) 0.5440(2) 0.0421(5) Uani 1 d .
C1B' C 1.2296(4) 0.60199(11) 0.3071(3) 0.0273(7) Uani 1 d .
F1B' F 1.3151(2) 0.64408(7) 0.3440(2) 0.0364(4) Uani 1 d .
C2B' C 1.3287(4) 0.56877(12) 0.2486(3) 0.0315(7) Uani 1 d .
F2B' F 1.5008(2) 0.57400(7) 0.2268(2) 0.0454(5) Uani 1 d .
F3B' F 1.2701(3) 0.52595(7) 0.2054(2) 0.0443(5) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1B P1 C1A 98.45(14)
C1B P1 C1 100.93(14)
C1A P1 C1 100.26(13)
C2 C1 C6 118.9(3)
C2 C1 P1 122.1(2)
C6 C1 P1 118.8(2)
C3 C2 C1 120.7(3)
C2 C3 C4 120.6(3)
C3 C4 C5 119.4(3)
C6 C5 C4 120.8(3)
C5 C6 C1 119.7(3)
C2A C1A F1A 115.9(3)
C2A C1A P1 123.5(3)
F1A C1A P1 120.6(2)
F3A C2A C1A 124.9(3)
F3A C2A F2A 110.9(3)
C1A C2A F2A 124.2(3)
C2B C1B F1B 115.2(3)
C2B C1B P1 123.8(3)
F1B C1B P1 121.0(2)
F3B C2B C1B 124.7(3)
F3B C2B F2B 110.9(3)
C1B C2B F2B 124.4(3)
C1A' P1' C1B' 98.13(13)
C1A' P1' C1' 101.12(13)
C1B' P1' C1' 99.80(13)
C2' C1' C6' 119.3(3)
C2' C1' P1' 119.2(2)
C6' C1' P1' 121.3(2)
C3' C2' C1' 120.2(3)
C2' C3' C4' 120.7(3)
C5' C4' C3' 118.7(3)
C6' C5' C4' 121.2(3)
C5' C6' C1' 119.8(3)
C2A' C1A' F1A' 115.3(3)
C2A' C1A' P1' 124.2(2)
F1A' C1A' P1' 120.5(2)
C1A' C2A' F2A' 124.9(3)
C1A' C2A' F3A' 124.7(3)
F2A' C2A' F3A' 110.4(2)
C2B' C1B' F1B' 115.6(3)
C2B' C1B' P1' 123.8(3)
F1B' C1B' P1' 120.6(2)
F3B' C2B' C1B' 124.7(3)
F3B' C2B' F2B' 110.9(3)
C1B' C2B' F2B' 124.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 C1B 1.807(3)
P1 C1A 1.809(3)
P1 C1 1.830(3)
C1 C2 1.394(4)
C1 C6 1.398(4)
C2 C3 1.376(5)
C3 C4 1.378(5)
C4 C5 1.386(4)
C5 C6 1.385(4)
C1A C2A 1.318(4)
C1A F1A 1.353(3)
C2A F3A 1.310(4)
C2A F2A 1.321(4)
C1B C2B 1.314(4)
C1B F1B 1.361(4)
C2B F3B 1.314(4)
C2B F2B 1.321(4)
P1' C1A' 1.807(3)
P1' C1B' 1.809(3)
P1' C1' 1.831(3)
C1' C2' 1.389(4)
C1' C6' 1.396(4)
C2' C3' 1.379(4)
C3' C4' 1.386(4)
C4' C5' 1.386(5)
C5' C6' 1.373(5)
C1A' C2A' 1.305(4)
C1A' F1A' 1.368(3)
C2A' F2A' 1.318(3)
C2A' F3A' 1.319(4)
C1B' C2B' 1.317(4)
C1B' F1B' 1.353(3)
C2B' F3B' 1.309(4)
C2B' F2B' 1.318(3)
