#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/22/7012219.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_7012219
loop_
_publ_author_name
'Dyer, Philip W.'
'Fawcett, John'
'Hanton, Martin J.'
'Kemmitt, Raymond D. W.'
'Padda, Ranbir'
'Singh, Narendra'
_publ_section_title
;
 Exploring the coordination chemistry and reactivity of dialkylamino-
 and bis(dialkylamino)-phosphines in the coordination sphere of metals
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              104
_journal_paper_doi               10.1039/b208886j
_journal_year                    2003
_chemical_formula_moiety         'C18 H28 F5 N2 P'
_chemical_formula_sum            'C18 H28 F5 N2 P'
_chemical_formula_weight         398.39
_chemical_name_common
'bis(Diisopropylamino) perfluorophenyl phosphine'
_chemical_name_systematic
'bis(Diisopropylamino) pentafluorophenyl phosphine'
_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                   12.9383(15)
_cell_length_b                   10.3076(19)
_cell_length_c                   29.874(3)
_cell_measurement_reflns_used    12122
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      2.621
_cell_volume                     3984.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.270
_diffrn_measured_fraction_theta_max 0.270
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1688
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
1739 reflections corrected using SADABS. R(int) = 0.0223 before correction.
R(int) = 0.0149 after correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.092
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.023
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0316
_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)+(0.0278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                783
_reflns_number_total             1092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208886j.txt
_cod_data_source_block           mh1012e
_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_sg_symbol_H-M      Pbca
_cod_database_code               7012219
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 0.92016(8) 0.15869(12) 0.37877(4) 0.0265(4) Uani 1 1 d . . .
F1 F 0.91186(17) -0.0904(2) 0.42546(8) 0.0409(8) Uani 1 1 d . . .
F2 F 1.01806(19) -0.3109(3) 0.41755(10) 0.0510(8) Uani 1 1 d . . .
F3 F 1.1764(2) -0.3294(3) 0.35811(9) 0.0523(9) Uani 1 1 d . . .
F4 F 1.22469(17) -0.1217(3) 0.30582(9) 0.0491(8) Uani 1 1 d . . .
F5 F 1.11937(16) 0.0988(3) 0.31226(10) 0.0414(8) Uani 1 1 d . . .
N1 N 0.9908(2) 0.2361(3) 0.41782(11) 0.0247(10) Uani 1 1 d . . .
N2 N 0.9182(2) 0.2473(3) 0.33204(12) 0.0262(10) Uani 1 1 d . . .
C1 C 1.0091(3) 0.0152(5) 0.36906(16) 0.0272(12) Uani 1 1 d . . .
C2 C 0.9884(3) -0.0936(5) 0.39474(16) 0.0304(12) Uani 1 1 d . . .
C3 C 1.0421(3) -0.2084(5) 0.39145(18) 0.0344(14) Uani 1 1 d . . .
C4 C 1.1222(3) -0.2182(5) 0.36122(19) 0.0378(16) Uani 1 1 d . . .
C5 C 1.1465(3) -0.1134(5) 0.33529(18) 0.0346(14) Uani 1 1 d . . .
C6 C 1.0895(3) -0.0008(5) 0.33885(17) 0.0295(12) Uani 1 1 d . . .
C7 C 1.1445(3) 0.3830(4) 0.42399(17) 0.0388(14) Uani 1 1 d . . .
H7A H 1.1150 0.4377 0.4004 0.058 Uiso 1 1 calc R . .
H7B H 1.2200 0.3837 0.4216 0.058 Uiso 1 1 calc R . .
H7C H 1.1238 0.4168 0.4533 0.058 Uiso 1 1 calc R . .
C8 C 1.1048(3) 0.2439(4) 0.41870(17) 0.0295(13) Uani 1 1 d . . .
H8 H 1.1302 0.2115 0.3891 0.035 Uiso 1 1 calc R . .
C9 C 1.1522(3) 0.1557(5) 0.45502(16) 0.0392(14) Uani 1 1 d . . .
H9A H 1.1370 0.1916 0.4847 0.059 Uiso 1 1 calc R . .
H9B H 1.2272 0.1507 0.4508 0.059 Uiso 1 1 calc R . .
H9C H 1.1223 0.0685 0.4527 0.059 Uiso 1 1 calc R . .
C10 C 0.8849(3) 0.1714(5) 0.48443(18) 0.0470(16) Uani 1 1 d . . .
H10A H 0.8306 0.1327 0.4659 0.070 Uiso 1 1 calc R . .
H10B H 0.8545 0.2053 0.5121 0.070 Uiso 1 1 calc R . .
H10C H 0.9367 0.1054 0.4918 0.070 Uiso 1 1 calc R . .
C11 C 0.9359(3) 0.2811(4) 0.45895(15) 0.0305(12) Uani 1 1 d . . .
H11 H 0.9896 0.3188 0.4792 0.037 Uiso 1 1 calc R . .
C12 C 0.8609(3) 0.3895(5) 0.44820(17) 0.0463(15) Uani 1 1 d . . .
H12A H 0.8978 0.4602 0.4332 0.069 Uiso 1 1 calc R . .
H12B H 0.8299 0.4219 0.4760 0.069 Uiso 1 1 calc R . .
H12C H 0.8064 0.3566 0.4285 0.069 Uiso 1 1 calc R . .
C13 C 0.9671(3) 0.4791(4) 0.32477(16) 0.0417(14) Uani 1 1 d . . .
H13A H 0.9076 0.5026 0.3062 0.063 Uiso 1 1 calc R . .
H13B H 1.0253 0.5365 0.3177 0.063 Uiso 1 1 calc R . .
H13C H 0.9489 0.4884 0.3564 0.063 Uiso 1 1 calc R . .
C14 C 0.9977(3) 0.3388(4) 0.31534(17) 0.0299(14) Uani 1 1 d . . .
H14 H 1.0622 0.3214 0.3327 0.036 Uiso 1 1 calc R . .
C15 C 1.0246(3) 0.3220(4) 0.26601(16) 0.0375(14) Uani 1 1 d . . .
H15A H 1.0363 0.2299 0.2596 0.056 Uiso 1 1 calc R . .
H15B H 1.0874 0.3713 0.2591 0.056 Uiso 1 1 calc R . .
H15C H 0.9674 0.3540 0.2476 0.056 Uiso 1 1 calc R . .
C16 C 0.8051(3) 0.1229(5) 0.27886(15) 0.0441(16) Uani 1 1 d . . .
H16A H 0.8669 0.1075 0.2607 0.066 Uiso 1 1 calc R . .
H16B H 0.7447 0.1309 0.2592 0.066 Uiso 1 1 calc R . .
H16C H 0.7949 0.0501 0.2995 0.066 Uiso 1 1 calc R . .
C17 C 0.8186(3) 0.2479(4) 0.30558(16) 0.0294(13) Uani 1 1 d . . .
H17 H 0.8235 0.3205 0.2835 0.035 Uiso 1 1 calc R . .
C18 C 0.7243(3) 0.2760(4) 0.33562(16) 0.0411(15) Uani 1 1 d . . .
H18A H 0.7111 0.2011 0.3550 0.062 Uiso 1 1 calc R . .
H18B H 0.6635 0.2923 0.3168 0.062 Uiso 1 1 calc R . .
H18C H 0.7383 0.3526 0.3541 0.062 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'
N N 0.0061 0.0033 '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
N2 P1 N1 109.17(19) . . ?
N2 P1 C1 108.0(2) . . ?
N1 P1 C1 98.41(18) . . ?
C8 N1 C11 116.3(3) . . ?
C8 N1 P1 125.5(3) . . ?
C11 N1 P1 117.3(3) . . ?
C14 N2 C17 114.4(4) . . ?
C14 N2 P1 128.3(3) . . ?
C17 N2 P1 116.9(3) . . ?
C2 C1 C6 114.2(4) . . ?
C2 C1 P1 115.5(4) . . ?
C6 C1 P1 130.3(4) . . ?
F1 C2 C3 116.1(5) . . ?
F1 C2 C1 119.9(4) . . ?
C3 C2 C1 124.0(5) . . ?
F2 C3 C2 121.1(5) . . ?
F2 C3 C4 119.6(4) . . ?
C2 C3 C4 119.3(5) . . ?
F3 C4 C5 121.0(5) . . ?
F3 C4 C3 119.9(5) . . ?
C5 C4 C3 119.1(5) . . ?
F4 C5 C4 119.6(4) . . ?
F4 C5 C6 120.4(5) . . ?
C4 C5 C6 120.0(5) . . ?
F5 C6 C5 116.1(5) . . ?
F5 C6 C1 120.4(4) . . ?
C5 C6 C1 123.4(5) . . ?
N1 C8 C7 112.8(4) . . ?
N1 C8 C9 112.1(3) . . ?
C7 C8 C9 110.3(4) . . ?
N1 C11 C10 112.9(4) . . ?
N1 C11 C12 111.1(4) . . ?
C10 C11 C12 112.2(4) . . ?
N2 C14 C15 114.3(4) . . ?
N2 C14 C13 111.2(3) . . ?
C15 C14 C13 110.2(4) . . ?
N2 C17 C16 111.6(3) . . ?
N2 C17 C18 111.8(4) . . ?
C16 C17 C18 111.9(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 N2 1.669(4) . ?
P1 N1 1.683(3) . ?
P1 C1 1.896(5) . ?
F1 C2 1.351(5) . ?
F2 C3 1.350(5) . ?
F3 C4 1.347(5) . ?
F4 C5 1.344(5) . ?
F5 C6 1.354(5) . ?
N1 C8 1.477(4) . ?
N1 C11 1.493(5) . ?
N2 C14 1.481(5) . ?
N2 C17 1.513(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.387(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.379(7) . ?
C4 C5 1.366(7) . ?
C5 C6 1.379(6) . ?
C7 C8 1.532(6) . ?
C8 C9 1.542(6) . ?
C10 C11 1.514(6) . ?
C11 C12 1.515(6) . ?
C13 C14 1.525(6) . ?
C14 C15 1.524(6) . ?
C16 C17 1.526(5) . ?
C17 C18 1.542(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4417179
