#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/37/4313735.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_4313735
loop_
_publ_author_name
'Berthold Hoge'
'Tobias Herrmann'
'Christoph Thösen'
'Ingo Pantenburg'
_publ_contact_author_address
;
        Institut für Anorganische Chemie
        Universität zu Köln
        Greinstraße 6
        D-50939 Köln
        Germany
;
_publ_contact_author_email       b.hoge@uni-koeln.de
_publ_contact_author_fax         '+49 221 470 5196'
_publ_contact_author_name
;
        Dr. B. Hoge
;
_publ_contact_author_phone       '+49 221 470 3911'
_publ_section_title
;
 Bis(trifluoromethyl)phosphane and Bis(pentafluorophenyl)phosphane and
 Their Pentacarbonyl Tungsten Complexes: Improved Synthesis and an
 Experimental and Density Functional Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3623
_journal_page_last               3632
_journal_paper_doi               10.1021/ic034166n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C12 H F10 P'
_chemical_formula_weight         366.10
_chemical_name_common            HP(C6F5)2
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.734(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.390(4)
_cell_length_b                   7.410(6)
_cell_length_c                   19.516(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1270.0(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5560
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.335
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             712
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0114(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.874
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_obs          0.0613
_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)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1877
_refine_ls_wR_factor_obs         0.1308
_reflns_number_observed          813
_reflns_number_total             2206
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034166nsi20030214_121025.cif
_cod_data_source_block           pc6f5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] 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^)+(0.0739P)^2^+0.0000P] 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        1270.0(13)
_cod_database_code               4313735
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
_atom_site_disorder_group
P1 P 0.2216(3) 0.2831(3) 0.22053(13) 0.0952(8) Uani 1 d . .
H1 H 0.3147(179) 0.1805(188) 0.2813(84) 0.276(59) Uiso 1 d . .
F12 F 0.2959(5) 0.6296(5) 0.1554(3) 0.112(2) Uani 1 d . .
F13 F 0.5002(5) 0.6821(5) 0.0895(3) 0.1032(14) Uani 1 d . .
F14 F 0.6668(4) 0.4005(6) 0.0703(3) 0.1093(15) Uani 1 d . .
F15 F 0.6284(5) 0.0661(6) 0.1176(3) 0.119(2) Uani 1 d . .
F16 F 0.4248(4) 0.0115(5) 0.1831(2) 0.0905(12) Uani 1 d . .
F22 F 0.0044(5) 0.3432(6) 0.0644(2) 0.1048(14) Uani 1 d . .
F23 F -0.2029(5) 0.1117(8) -0.0250(2) 0.125(2) Uani 1 d . .
F24 F -0.2321(5) -0.2258(8) 0.0220(3) 0.127(2) Uani 1 d . .
F25 F -0.0592(5) -0.3321(6) 0.1567(3) 0.1043(14) Uani 1 d . .
F26 F 0.1475(4) -0.1091(6) 0.2455(2) 0.0942(12) Uani 1 d . .
C11 C 0.3508(7) 0.3164(8) 0.1700(3) 0.064(2) Uani 1 d . .
C12 C 0.3756(7) 0.4865(9) 0.1457(4) 0.072(2) Uani 1 d . .
C13 C 0.4796(8) 0.5160(9) 0.1114(4) 0.072(2) Uani 1 d . .
C14 C 0.5632(7) 0.3743(10) 0.1024(4) 0.074(2) Uani 1 d . .
C15 C 0.5446(8) 0.2055(9) 0.1272(4) 0.076(2) Uani 1 d . .
C16 C 0.4402(7) 0.1808(8) 0.1596(4) 0.067(2) Uani 1 d . .
C21 C 0.0850(6) 0.1264(9) 0.1588(3) 0.062(2) Uani 1 d . .
C22 C -0.0096(8) 0.1753(10) 0.0883(4) 0.074(2) Uani 1 d . .
C23 C -0.1143(8) 0.0568(13) 0.0434(4) 0.078(2) Uani 1 d . .
C24 C -0.1302(8) -0.1112(12) 0.0652(5) 0.082(2) Uani 1 d . .
C25 C -0.0427(8) -0.1671(10) 0.1338(5) 0.074(2) Uani 1 d . .
C26 C 0.0631(8) -0.0487(10) 0.1789(4) 0.071(2) 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'
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'
H H 0.0000 0.0000 '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
C11 P1 C21 100.1(3) . . ?
C16 C11 C12 115.3(5) . . ?
C16 C11 P1 122.6(5) . . ?
C12 C11 P1 121.9(4) . . ?
F12 C12 C13 117.7(6) . . ?
F12 C12 C11 119.6(5) . . ?
C13 C12 C11 122.7(6) . . ?
F13 C13 C14 120.9(6) . . ?
F13 C13 C12 120.5(6) . . ?
C14 C13 C12 118.6(6) . . ?
F14 C14 C13 119.6(6) . . ?
F14 C14 C15 120.0(6) . . ?
C13 C14 C15 120.4(6) . . ?
F15 C15 C16 120.9(6) . . ?
F15 C15 C14 119.6(6) . . ?
C16 C15 C14 119.5(6) . . ?
C15 C16 F16 117.7(5) . . ?
C15 C16 C11 123.5(6) . . ?
F16 C16 C11 118.8(5) . . ?
C26 C21 C22 114.2(6) . . ?
C26 C21 P1 123.2(5) . . ?
C22 C21 P1 122.5(6) . . ?
F22 C22 C23 120.4(7) . . ?
F22 C22 C21 118.0(7) . . ?
C23 C22 C21 121.6(7) . . ?
C24 C23 F23 119.1(8) . . ?
C24 C23 C22 121.9(7) . . ?
F23 C23 C22 119.0(8) . . ?
F24 C24 C23 122.0(8) . . ?
F24 C24 C25 118.4(8) . . ?
C23 C24 C25 119.6(8) . . ?
F25 C25 C24 120.3(8) . . ?
F25 C25 C26 121.0(7) . . ?
C24 C25 C26 118.7(7) . . ?
F26 C26 C25 116.9(7) . . ?
F26 C26 C21 119.1(7) . . ?
C25 C26 C21 124.0(7) . . ?
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 C11 1.832(6) . ?
P1 C21 1.835(6) . ?
F12 C12 1.347(7) . ?
F13 C13 1.339(7) . ?
F14 C14 1.346(7) . ?
F15 C15 1.349(7) . ?
F16 C16 1.360(7) . ?
F22 C22 1.351(7) . ?
F23 C23 1.361(8) . ?
F24 C24 1.335(8) . ?
F25 C25 1.329(7) . ?
F26 C26 1.336(7) . ?
C11 C16 1.367(7) . ?
C11 C12 1.395(8) . ?
C12 C13 1.384(8) . ?
C13 C14 1.357(8) . ?
C14 C15 1.374(9) . ?
C15 C16 1.356(8) . ?
C21 C26 1.392(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.380(10) . ?
C23 C24 1.340(10) . ?
C24 C25 1.363(10) . ?
C25 C26 1.386(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 532516
