#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:19:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180500 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216942.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_7216942
loop_
_publ_author_name
'Alder, Roger W.'
'Butts, Craig P.'
'Orpen, A. Guy'
'Read, David'
_publ_section_title
;
 Bridgehead phosphorus chemistry: in--out inversion, intrabridgehead
 P  · · ·  P
 bonding, and reactivity
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              288
_journal_paper_doi               10.1039/b009007g
_journal_year                    2001
_chemical_formula_sum            'C11 H22 F6 O P3'
_chemical_formula_weight         377.20
_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                   12.997(3)
_cell_length_b                   15.552(2)
_cell_length_c                   15.809(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.98
_cell_volume                     3195.5(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2822
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        8.04
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0524
_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)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1238
_reflns_number_total             2822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009007g.txt
_cod_data_source_block           fftoh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3195.3(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7216942
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
P1 P 0.12127(10) 0.11992(9) 0.41487(9) 0.0229(3) Uani 1 1 d .
P2 P 0.30590(10) 0.16782(9) 0.41984(10) 0.0262(4) Uani 1 1 d .
O1 O -0.0051(2) 0.1010(2) 0.4192(2) 0.0329(9) Uani 1 1 d .
C1 C 0.1259(4) 0.1384(3) 0.3004(3) 0.0298(14) Uani 1 1 d .
H1A H 0.0683 0.1075 0.2761 0.036 Uiso 1 1 calc R
H1B H 0.1125 0.1991 0.2917 0.036 Uiso 1 1 calc R
C2 C 0.2198(4) 0.1161(4) 0.2473(4) 0.0379(15) Uani 1 1 d .
H2A H 0.1975 0.1079 0.1894 0.045 Uiso 1 1 calc R
H2B H 0.2469 0.0616 0.2672 0.045 Uiso 1 1 calc R
C3 C 0.3074(5) 0.1815(4) 0.2473(4) 0.0433(15) Uani 1 1 d .
H3A H 0.3464 0.1756 0.1953 0.052 Uiso 1 1 calc R
H3B H 0.2785 0.2390 0.2485 0.052 Uiso 1 1 calc R
C4 C 0.3792(4) 0.1710(4) 0.3215(4) 0.0360(15) Uani 1 1 d .
H4A H 0.4274 0.2186 0.3231 0.043 Uiso 1 1 calc R
H4B H 0.4182 0.1182 0.3153 0.043 Uiso 1 1 calc R
C5 C 0.1665(4) 0.0160(3) 0.4514(3) 0.0257(13) Uani 1 1 d .
H5A H 0.1063 -0.0186 0.4641 0.031 Uiso 1 1 calc R
H5B H 0.2013 -0.0114 0.4044 0.031 Uiso 1 1 calc R
C6 C 0.2384(4) 0.0107(4) 0.5281(4) 0.0322(14) Uani 1 1 d .
H6A H 0.2178 0.0546 0.5682 0.039 Uiso 1 1 calc R
H6B H 0.2279 -0.0446 0.5552 0.039 Uiso 1 1 calc R
C7 C 0.3523(4) 0.0211(3) 0.5110(4) 0.0371(16) Uani 1 1 d .
H7A H 0.3699 -0.0100 0.4598 0.045 Uiso 1 1 calc R
H7B H 0.3908 -0.0041 0.5573 0.045 Uiso 1 1 calc R
C8 C 0.3841(4) 0.1150(3) 0.5008(4) 0.0379(15) Uani 1 1 d .
H8A H 0.4561 0.1179 0.4849 0.045 Uiso 1 1 calc R
H8B H 0.3758 0.1447 0.5543 0.045 Uiso 1 1 calc R
C9 C 0.1022(4) 0.2128(3) 0.4832(4) 0.0293(14) Uani 1 1 d .
H9A H 0.0623 0.2543 0.4512 0.035 Uiso 1 1 calc R
H9B H 0.0592 0.1941 0.5298 0.035 Uiso 1 1 calc R
C10 C 0.1935(4) 0.2614(3) 0.5217(3) 0.0364(15) Uani 1 1 d .
H10A H 0.1701 0.3168 0.5423 0.044 Uiso 1 1 calc R
H10B H 0.2199 0.2293 0.5696 0.044 Uiso 1 1 calc R
C11 C 0.2797(4) 0.2751(3) 0.4578(4) 0.0345(15) Uani 1 1 d .
H11A H 0.3400 0.2999 0.4846 0.041 Uiso 1 1 calc R
H11B H 0.2577 0.3124 0.4121 0.041 Uiso 1 1 calc R
P3 P 0.54045(14) 0.09842(10) 0.74851(11) 0.0402(4) Uani 1 1 d .
F1 F 0.4845(4) 0.0290(3) 0.6894(3) 0.112(2) Uani 1 1 d .
F2 F 0.6373(3) 0.0967(3) 0.6910(3) 0.0987(17) Uani 1 1 d .
F3 F 0.5913(3) 0.1680(3) 0.8066(3) 0.0790(15) Uani 1 1 d .
F4 F 0.4368(4) 0.1011(3) 0.8034(3) 0.1113(19) Uani 1 1 d .
F5 F 0.5836(3) 0.0223(2) 0.8052(2) 0.0596(12) Uani 1 1 d .
F6 F 0.4877(3) 0.1738(2) 0.6903(2) 0.0698(13) Uani 1 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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
O1 P1 C5 98.6(2)
O1 P1 C9 88.9(2)
C5 P1 C9 124.2(3)
O1 P1 C1 95.8(2)
C5 P1 C1 116.3(2)
C9 P1 C1 117.7(3)
O1 P1 P2 171.80(15)
C5 P1 P2 86.84(17)
C9 P1 P2 82.91(18)
C1 P1 P2 87.28(18)
C11 P2 C4 110.9(3)
C11 P2 C8 106.7(3)
C4 P2 C8 108.5(3)
C11 P2 P1 96.00(18)
C4 P2 P1 118.7(2)
C8 P2 P1 114.78(19)
C2 C1 P1 122.4(4)
C1 C2 C3 116.5(5)
C4 C3 C2 112.9(5)
C3 C4 P2 110.0(4)
C6 C5 P1 119.8(4)
C7 C6 C5 116.7(5)
C6 C7 C8 112.8(5)
C7 C8 P2 110.7(4)
C10 C9 P1 121.4(4)
C11 C10 C9 112.0(4)
C10 C11 P2 103.3(4)
F2 P3 F3 90.7(3)
F2 P3 F5 91.8(2)
F3 P3 F5 92.0(2)
F2 P3 F1 90.9(3)
F3 P3 F1 177.9(3)
F5 P3 F1 89.2(2)
F2 P3 F4 176.9(3)
F3 P3 F4 91.1(3)
F5 P3 F4 90.7(2)
F1 P3 F4 87.2(3)
F2 P3 F6 91.3(2)
F3 P3 F6 90.7(2)
F5 P3 F6 175.9(2)
F1 P3 F6 88.0(2)
F4 P3 F6 86.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O1 1.670(3)
P1 C5 1.815(5)
P1 C9 1.820(5)
P1 C1 1.833(5)
P1 P2 2.514(2)
P2 C11 1.805(5)
P2 C4 1.824(6)
P2 C8 1.830(6)
C1 C2 1.521(7)
C2 C3 1.527(7)
C3 C4 1.508(8)
C5 C6 1.532(7)
C6 C7 1.514(7)
C7 C8 1.526(7)
C9 C10 1.534(7)
C10 C11 1.524(7)
P3 F2 1.553(4)
P3 F3 1.566(4)
P3 F5 1.587(4)
P3 F1 1.602(4)
P3 F4 1.602(5)
P3 F6 1.640(4)
