#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008989.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_7008989
loop_
_publ_author_name
'Corcoran, Christopher'
'Fawcett, John'
'Friedrichs, Steffi'
'Holloway, John H.'
'Hope, Eric G.'
'Russell, David R.'
'Saunders, Graham C.'
'Stuart, Alison M.'
_publ_section_title
;
 Structural and electronic impact of fluorine in the ortho positions of
 triphenylphosphine and 1,2-bis(diphenylphosphino)ethane; a comparison
 of 2,6-difluorophenyl- with pentafluorophenyl-phosphines
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              161
_journal_paper_doi               10.1039/a907759f
_journal_year                    2000
_chemical_formula_moiety         'C18 H11 F4 P'
_chemical_formula_sum            'C18 H11 F4 P'
_chemical_formula_weight         334.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.2411(10)
_cell_length_b                   14.043(3)
_cell_length_c                   27.145(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      5.38
_cell_volume                     3141.5(9)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2882
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0428
_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)+(0.0467P)²+1.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                1611
_reflns_number_total             2177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907759f.txt
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        3141.4(9)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7008989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
P1 P 0.04636(9) 0.48880(5) 0.37998(3) 0.0329(2) Uani 1 1 d . . .
C11 C 0.0289(4) 0.4613(2) 0.31423(11) 0.0413(8) Uani 1 1 d . . .
C12 C -0.0475(4) 0.3830(3) 0.29377(12) 0.0522(9) Uani 1 1 d . . .
F12 F -0.1178(2) 0.31948(15) 0.32478(7) 0.0652(6) Uani 1 1 d . . .
C13 C -0.0580(5) 0.3652(3) 0.24413(13) 0.0750(13) Uani 1 1 d . . .
H13A H -0.1081 0.3105 0.2322 0.090 Uiso 1 1 calc R . .
C14 C 0.0093(6) 0.4320(5) 0.21253(14) 0.0917(18) Uani 1 1 d . . .
H14A H 0.0036 0.4222 0.1787 0.110 Uiso 1 1 calc R . .
C15 C 0.0836(6) 0.5117(4) 0.23022(15) 0.0863(16) Uani 1 1 d . . .
H15A H 0.1270 0.5567 0.2088 0.104 Uiso 1 1 calc R . .
C16 C 0.0930(5) 0.5239(3) 0.28001(13) 0.0599(10) Uani 1 1 d . . .
F16 F 0.1684(3) 0.60372(17) 0.29707(9) 0.0887(8) Uani 1 1 d . . .
C21 C -0.1688(3) 0.49301(19) 0.39773(9) 0.0287(7) Uani 1 1 d . . .
C22 C -0.2444(4) 0.5809(2) 0.39214(10) 0.0385(8) Uani 1 1 d . . .
F22 F -0.1629(3) 0.65174(16) 0.37076(11) 0.0518(7) Uani 0.67 1 d P . .
C23 C -0.4019(4) 0.5978(2) 0.40594(12) 0.0472(8) Uani 1 1 d . . .
H23A H -0.4484 0.6575 0.4014 0.057 Uiso 1 1 calc R . .
C24 C -0.4903(4) 0.5246(2) 0.42675(11) 0.0485(9) Uani 1 1 d . . .
H24A H -0.5967 0.5351 0.4367 0.058 Uiso 1 1 calc R . .
C25 C -0.4214(4) 0.4361(2) 0.43280(11) 0.0430(8) Uani 1 1 d . . .
H25A H -0.4806 0.3868 0.4470 0.052 Uiso 1 1 calc R . .
C26 C -0.2645(4) 0.4213(2) 0.41770(10) 0.0355(7) Uani 1 1 d . . .
F26 F -0.2066(3) 0.33499(16) 0.42381(9) 0.0409(6) Uani 0.67 1 d P . .
C31 C 0.1260(3) 0.38014(18) 0.40771(10) 0.0290(7) Uani 1 1 d . . .
C32 C 0.2052(3) 0.3083(2) 0.38211(12) 0.0400(8) Uani 1 1 d . . .
F32 F 0.2329(6) 0.3046(4) 0.33898(16) 0.0451(13) Uani 0.33 1 d P . .
C33 C 0.2792(4) 0.2333(2) 0.40670(13) 0.0474(9) Uani 1 1 d . . .
H33A H 0.3329 0.1862 0.3889 0.057 Uiso 1 1 calc R . .
C34 C 0.2734(4) 0.2284(2) 0.45740(14) 0.0521(9) Uani 1 1 d . . .
H34A H 0.3200 0.1772 0.4738 0.063 Uiso 1 1 calc R . .
C35 C 0.1986(4) 0.2995(2) 0.48349(12) 0.0494(9) Uani 1 1 d . . .
H35A H 0.1957 0.2969 0.5177 0.059 Uiso 1 1 calc R . .
C36 C 0.1279(4) 0.3743(2) 0.45924(11) 0.0408(8) Uani 1 1 d . . .
F36 F 0.0498(7) 0.4433(3) 0.48420(15) 0.0456(13) Uani 0.33 1 d P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 P1 C11 104.71(13) . . ?
C31 P1 C21 105.41(12) . . ?
C11 P1 C21 100.73(13) . . ?
C16 C11 C12 114.2(3) . . ?
C16 C11 P1 119.3(3) . . ?
C12 C11 P1 126.5(2) . . ?
F12 C12 C13 117.6(4) . . ?
F12 C12 C11 117.9(3) . . ?
C13 C12 C11 124.5(4) . . ?
C12 C13 C14 117.3(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C16 118.5(4) . . ?
F16 C16 C15 117.8(4) . . ?
F16 C16 C11 118.0(3) . . ?
C15 C16 C11 124.3(4) . . ?
C26 C21 C22 115.6(3) . . ?
C26 C21 P1 128.8(2) . . ?
C22 C21 P1 115.6(2) . . ?
F22 C22 C23 117.8(3) . . ?
F22 C22 C21 119.0(3) . . ?
C23 C22 C21 123.2(3) . . ?
C22 C23 C24 118.8(3) . . ?
C23 C24 C25 120.3(3) . . ?
C24 C25 C26 119.3(3) . . ?
F26 C26 C25 116.4(3) . . ?
F26 C26 C21 120.8(3) . . ?
C25 C26 C21 122.8(3) . . ?
C32 C31 C36 116.9(3) . . ?
C32 C31 P1 124.8(2) . . ?
C36 C31 P1 117.7(2) . . ?
F32 C32 C31 127.8(4) . . ?
F32 C32 C33 110.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C32 C33 C34 120.1(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 120.1(3) . . ?
F36 C36 C35 120.9(3) . . ?
F36 C36 C31 117.1(3) . . ?
C35 C36 C31 121.9(3) . . ?
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
P1 C31 1.823(3) . ?
P1 C11 1.832(3) . ?
P1 C21 1.838(3) . ?
C11 C16 1.384(5) . ?
C11 C12 1.383(5) . ?
C12 F12 1.356(4) . ?
C12 C13 1.373(5) . ?
C13 C14 1.387(6) . ?
C14 C15 1.363(6) . ?
C15 C16 1.365(5) . ?
C16 F16 1.363(4) . ?
C21 C26 1.389(4) . ?
C21 C22 1.390(4) . ?
C22 F22 1.334(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.376(5) . ?
C25 C26 1.372(4) . ?
C26 F26 1.313(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.401(4) . ?
C32 F32 1.194(5) . ?
C32 C33 1.388(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.370(4) . ?
C36 F36 1.345(5) . ?
