#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/89/7008988.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_7008988
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 H13 F2 P'
_chemical_formula_sum            'C18 H13 F2 P'
_chemical_formula_weight         298.25
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.382(3)
_cell_length_b                   9.993(4)
_cell_length_c                   11.931(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      5.34
_cell_volume                     1456.2(8)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2817
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.3941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1647
_reflns_number_total             2146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907759f.txt
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008988
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_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 0.28398(5) 0.03573(6) 0.79346(5) 0.0496(2) Uani 1 1 d . . .
F12 F 0.11026(11) 0.07935(16) 0.95745(12) 0.0711(4) Uani 1 1 d . . .
F16 F 0.42530(14) -0.16701(18) 0.92009(16) 0.1007(6) Uani 1 1 d . . .
C11 C 0.26792(17) -0.0394(2) 0.93016(19) 0.0481(6) Uani 1 1 d . . .
C12 C 0.18602(19) -0.0149(2) 0.99474(19) 0.0528(6) Uani 1 1 d . . .
C13 C 0.1773(2) -0.0791(3) 1.0946(2) 0.0712(8) Uani 1 1 d . . .
H13A H 0.1207 -0.0589 1.1343 0.085 Uiso 1 1 calc R . .
C14 C 0.2542(3) -0.1736(3) 1.1342(3) 0.0868(10) Uani 1 1 d . . .
H14A H 0.2500 -0.2182 1.2018 0.104 Uiso 1 1 calc R . .
C15 C 0.3370(3) -0.2033(3) 1.0756(3) 0.0843(9) Uani 1 1 d . . .
H15A H 0.3891 -0.2677 1.1024 0.101 Uiso 1 1 calc R . .
C16 C 0.3418(2) -0.1362(3) 0.9764(2) 0.0658(7) Uani 1 1 d . . .
C21 C 0.32817(16) 0.2071(2) 0.83176(18) 0.0475(6) Uani 1 1 d . . .
C22 C 0.38384(19) 0.2730(3) 0.7559(2) 0.0603(6) Uani 1 1 d . . .
H22A H 0.3992 0.2280 0.6922 0.072 Uiso 1 1 calc R . .
C23 C 0.4166(2) 0.4045(3) 0.7740(3) 0.0704(8) Uani 1 1 d . . .
H23A H 0.4513 0.4485 0.7212 0.084 Uiso 1 1 calc R . .
C24 C 0.3980(2) 0.4697(3) 0.8696(3) 0.0695(8) Uani 1 1 d . . .
H24A H 0.4207 0.5580 0.8822 0.083 Uiso 1 1 calc R . .
C25 C 0.3459(2) 0.4054(3) 0.9469(2) 0.0675(7) Uani 1 1 d . . .
H25A H 0.3340 0.4498 1.0123 0.081 Uiso 1 1 calc R . .
C26 C 0.31117(19) 0.2753(3) 0.9282(2) 0.0576(6) Uani 1 1 d . . .
H26A H 0.2757 0.2326 0.9812 0.069 Uiso 1 1 calc R . .
C31 C 0.14188(18) 0.0585(2) 0.72394(17) 0.0453(5) Uani 1 1 d . . .
C32 C 0.10698(19) 0.1749(2) 0.66683(19) 0.0546(6) Uani 1 1 d . . .
H32A H 0.1544 0.2474 0.6693 0.065 Uiso 1 1 calc R . .
C33 C 0.0015(2) 0.1847(3) 0.6056(2) 0.0658(7) Uani 1 1 d . . .
H33A H -0.0209 0.2633 0.5670 0.079 Uiso 1 1 calc R . .
C34 C -0.0692(2) 0.0793(3) 0.6019(2) 0.0682(7) Uani 1 1 d . . .
H34A H -0.1401 0.0869 0.5622 0.082 Uiso 1 1 calc R . .
C35 C -0.0357(2) -0.0374(3) 0.6568(2) 0.0676(7) Uani 1 1 d . . .
H35A H -0.0836 -0.1094 0.6541 0.081 Uiso 1 1 calc R . .
C36 C 0.0695(2) -0.0479(2) 0.7162(2) 0.0581(6) Uani 1 1 d . . .
H36A H 0.0922 -0.1282 0.7518 0.070 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'
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 C21 102.84(10) . . ?
C31 P1 C11 102.53(10) . . ?
C21 P1 C11 103.42(10) . . ?
C16 C11 C12 113.3(2) . . ?
C16 C11 P1 118.69(19) . . ?
C12 C11 P1 127.95(17) . . ?
F12 C12 C13 117.5(2) . . ?
F12 C12 C11 118.0(2) . . ?
C13 C12 C11 124.5(2) . . ?
C14 C13 C12 118.2(3) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C16 118.6(3) . . ?
F16 C16 C15 117.5(3) . . ?
F16 C16 C11 117.9(2) . . ?
C15 C16 C11 124.6(3) . . ?
C26 C21 C22 117.9(2) . . ?
C26 C21 P1 126.01(18) . . ?
C22 C21 P1 116.11(19) . . ?
C23 C22 C21 120.9(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 121.0(2) . . ?
C32 C31 C36 117.9(2) . . ?
C32 C31 P1 121.83(17) . . ?
C36 C31 P1 119.88(17) . . ?
C31 C32 C33 120.6(2) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 120.0(2) . . ?
C34 C35 C36 119.8(2) . . ?
C35 C36 C31 121.5(2) . . ?
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 1.832(2) . ?
P1 C21 1.832(3) . ?
P1 C11 1.836(2) . ?
F12 C12 1.352(3) . ?
F16 C16 1.358(3) . ?
C11 C16 1.382(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.373(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.365(5) . ?
C15 C16 1.369(4) . ?
C21 C26 1.383(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.370(4) . ?
C25 C26 1.377(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.384(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.366(4) . ?
C34 C35 1.368(4) . ?
C35 C36 1.381(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21148364
