#------------------------------------------------------------------------------
#$Date: 2018-09-01 22:50:30 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100892.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_1100892
loop_
_publ_author_name
'Chase, Preston A.'
'Gagliardo, Marcella'
'Lutz, Martin'
'Spek, Anthony L.'
'van Klink, Gerard P. M.'
'van Koten, Gerard'
_publ_section_title
;
 Electron-Poor Pentafluorophenyl-Substituted PCP--Palladium Pincer Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2016
_journal_page_last               2019
_journal_paper_doi               10.1021/om0500063
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         '0.82(C32 H8 F20 P2), 0.18(C32 H8 F20 O P2)'
_chemical_formula_sum            'C32 H8 F20 O0.18 P2'
_chemical_formula_weight         837.20
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0616(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0387(1)
_cell_length_b                   32.3369(5)
_cell_length_c                   15.9373(2)
_cell_measurement_reflns_used    58833
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3031.60(8)
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45613
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1646
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0381
_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)+(0.0466P)²+0.9702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                5018
_reflns_number_total             6955
_reflns_threshold_expression     I>2σ(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100892
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
O1 O 0.5154(14) 0.5820(3) 0.2872(6) 0.042(2) Uani 0.18 1 d P . .
P1 P 0.28669(8) 0.579831(14) 0.25268(3) 0.02404(12) Uani 1 1 d . . .
P2 P 0.60722(8) 0.678176(15) 0.61867(3) 0.02590(13) Uani 1 1 d . . .
F1 F -0.19382(18) 0.58511(3) 0.13245(8) 0.0327(3) Uani 1 1 d . . .
F2 F -0.34269(19) 0.63553(4) -0.00089(8) 0.0417(3) Uani 1 1 d . . .
F3 F -0.0618(2) 0.69353(4) -0.04351(8) 0.0417(3) Uani 1 1 d . . .
F4 F 0.3746(2) 0.69906(4) 0.04733(8) 0.0384(3) Uani 1 1 d . . .
F5 F 0.52837(18) 0.64856(3) 0.17973(7) 0.0308(3) Uani 1 1 d . . .
F6 F 0.4430(3) 0.53832(4) 0.11493(11) 0.0587(4) Uani 1 1 d . . .
F7 F 0.3078(3) 0.46866(5) 0.02719(12) 0.0762(6) Uani 1 1 d . . .
F8 F -0.0332(3) 0.42288(4) 0.06455(10) 0.0611(4) Uani 1 1 d . . .
F9 F -0.2324(3) 0.44724(4) 0.19233(11) 0.0668(5) Uani 1 1 d . . .
F10 F -0.1002(3) 0.51572(4) 0.28008(10) 0.0574(4) Uani 1 1 d . . .
F11 F 0.9596(2) 0.74955(4) 0.60462(9) 0.0516(4) Uani 1 1 d . . .
F12 F 1.3597(2) 0.76446(4) 0.71106(9) 0.0544(4) Uani 1 1 d . . .
F13 F 1.5216(2) 0.71442(4) 0.84627(8) 0.0450(3) Uani 1 1 d . . .
F14 F 1.2672(2) 0.64901(4) 0.87765(8) 0.0481(4) Uani 1 1 d . . .
F15 F 0.8582(2) 0.63495(4) 0.77652(8) 0.0468(4) Uani 1 1 d . . .
F16 F 0.9653(2) 0.63155(4) 0.53874(8) 0.0388(3) Uani 1 1 d . . .
F17 F 1.0006(2) 0.55067(4) 0.51315(9) 0.0489(4) Uani 1 1 d . . .
F18 F 0.7125(2) 0.49674(4) 0.56553(9) 0.0487(4) Uani 1 1 d . . .
F19 F 0.3938(2) 0.52510(4) 0.64487(10) 0.0499(4) Uani 1 1 d . . .
F20 F 0.3487(2) 0.60655(4) 0.66909(8) 0.0395(3) Uani 1 1 d . . .
C1 C 0.3458(3) 0.64739(6) 0.41158(12) 0.0247(4) Uani 1 1 d . . .
H1 H 0.4651 0.6276 0.4239 0.030 Uiso 1 1 calc R . .
C2 C 0.1389(3) 0.63649(6) 0.35750(12) 0.0251(4) Uani 1 1 d . . .
C3 C -0.0302(3) 0.66610(6) 0.33702(13) 0.0302(4) Uani 1 1 d . . .
H3 H -0.1707 0.6593 0.2990 0.036 Uiso 1 1 calc R . .
C4 C 0.0033(4) 0.70545(6) 0.37128(14) 0.0335(5) Uani 1 1 d . . .
H4 H -0.1132 0.7256 0.3563 0.040 Uiso 1 1 calc R . .
C5 C 0.2067(3) 0.71548(6) 0.42740(13) 0.0303(4) Uani 1 1 d . . .
H5 H 0.2269 0.7423 0.4521 0.036 Uiso 1 1 calc R . .
C6 C 0.3814(3) 0.68676(6) 0.44801(12) 0.0257(4) Uani 1 1 d . . .
C7 C 0.0948(3) 0.59285(6) 0.32400(13) 0.0276(4) Uani 1 1 d . . .
H7A H -0.0651 0.5903 0.2917 0.033 Uiso 1 1 calc R . .
H7B H 0.1196 0.5733 0.3730 0.033 Uiso 1 1 calc R . .
C8 C 0.1739(3) 0.61450(5) 0.16148(12) 0.0227(4) Uani 1 1 d . . .
C9 C -0.0489(3) 0.61297(6) 0.11353(13) 0.0249(4) Uani 1 1 d . . .
C10 C -0.1286(3) 0.63901(6) 0.04492(13) 0.0287(4) Uani 1 1 d . . .
C11 C 0.0137(3) 0.66801(6) 0.02285(12) 0.0291(4) Uani 1 1 d . . .
C12 C 0.2352(3) 0.67068(6) 0.06866(13) 0.0272(4) Uani 1 1 d . . .
C13 C 0.3114(3) 0.64415(6) 0.13670(12) 0.0236(4) Uani 1 1 d . . .
C14 C 0.1781(3) 0.53040(6) 0.20122(13) 0.0260(4) Uani 1 1 d . . .
C15 C 0.2769(4) 0.51608(6) 0.13634(15) 0.0357(5) Uani 1 1 d . . .
C16 C 0.2104(4) 0.48043(7) 0.09063(16) 0.0452(6) Uani 1 1 d . . .
C17 C 0.0377(4) 0.45714(6) 0.10966(15) 0.0421(6) Uani 1 1 d . . .
C18 C -0.0631(4) 0.46959(6) 0.17386(15) 0.0398(5) Uani 1 1 d . . .
C19 C 0.0075(4) 0.50552(6) 0.21868(13) 0.0330(5) Uani 1 1 d . . .
C20 C 0.6027(3) 0.69851(6) 0.50931(13) 0.0298(5) Uani 1 1 d . . .
H20A H 0.6185 0.7290 0.5116 0.036 Uiso 1 1 calc R . .
H20B H 0.7322 0.6869 0.4884 0.036 Uiso 1 1 calc R . .
C21 C 0.8941(3) 0.69037(6) 0.68346(12) 0.0265(4) Uani 1 1 d . . .
C22 C 1.0286(3) 0.72358(6) 0.67183(13) 0.0314(5) Uani 1 1 d . . .
C23 C 1.2357(4) 0.73203(6) 0.72599(14) 0.0333(5) Uani 1 1 d . . .
C24 C 1.3182(3) 0.70701(6) 0.79450(13) 0.0328(5) Uani 1 1 d . . .
C25 C 1.1909(4) 0.67386(6) 0.81004(13) 0.0324(5) Uani 1 1 d . . .
C26 C 0.9828(3) 0.66660(6) 0.75618(13) 0.0305(5) Uani 1 1 d . . .
C27 C 0.6505(3) 0.62246(6) 0.60241(12) 0.0238(4) Uani 1 1 d . . .
C28 C 0.8182(3) 0.60635(6) 0.56493(13) 0.0279(4) Uani 1 1 d . . .
C29 C 0.8396(4) 0.56457(6) 0.55160(14) 0.0327(5) Uani 1 1 d . . .
C30 C 0.6948(4) 0.53755(6) 0.57830(14) 0.0342(5) Uani 1 1 d . . .
C31 C 0.5306(4) 0.55187(6) 0.61759(14) 0.0329(5) Uani 1 1 d . . .
C32 C 0.5104(3) 0.59384(6) 0.62940(13) 0.0282(4) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
