#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305379.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_4305379
loop_
_publ_author_name
'Hong Mei Peng'
'Guoyong Song'
'Yongxin Li'
'Xingwei Li'
_publ_section_title
;
Synthesis, Structures, and Solution Dynamics of Palladium Complexes of
Quinoline-Functionalized N-Heterocyclic Carbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8031
_journal_page_last               8043
_journal_paper_doi               10.1021/ic800361v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H38 N6 Pd, 2(F6 P)'
_chemical_formula_sum            'C34 H38 F12 N6 P2 Pd'
_chemical_formula_weight         927.04
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.459(3)
_cell_angle_beta                 108.014(2)
_cell_angle_gamma                107.082(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0533(4)
_cell_length_b                   10.6877(8)
_cell_length_c                   10.7290(5)
_cell_measurement_reflns_used    8839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.34
_cell_volume                     936.75(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28677
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.621
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0404
_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)+(0.0260P)²+2.3118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                5432
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800361v_si_002_5.cif
_cod_data_source_block           lxw36c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        936.75(9)
_cod_database_code               4305379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pd1 Pd 0.0000 1.0000 0.5000 0.01556(7) Uani 1 2 d S . .
P1 P 0.36062(8) 0.21913(8) 0.02841(7) 0.02689(14) Uani 1 1 d . . .
F1 F 0.3278(4) 0.0522(2) -0.0252(2) 0.0622(7) Uani 1 1 d . . .
F2 F 0.4009(3) 0.2389(2) 0.19271(19) 0.0442(5) Uani 1 1 d . . .
F3 F 0.1860(3) 0.1780(4) -0.0064(3) 0.0925(12) Uani 1 1 d . . .
F4 F 0.3961(3) 0.3878(2) 0.0837(2) 0.0617(7) Uani 1 1 d . . .
F5 F 0.3242(3) 0.1987(3) -0.1347(2) 0.0585(7) Uani 1 1 d . . .
F6 F 0.5393(3) 0.2630(3) 0.0672(3) 0.0590(6) Uani 1 1 d . . .
N1 N -0.1923(2) 0.8182(2) 0.5886(2) 0.0189(4) Uani 1 1 d . . .
N2 N -0.2210(2) 0.6713(2) 0.3815(2) 0.0189(4) Uani 1 1 d . . .
N3 N 0.1709(2) 0.9282(2) 0.5118(2) 0.0175(3) Uani 1 1 d . . .
C1 C -0.1453(3) 0.8122(2) 0.4824(2) 0.0174(4) Uani 1 1 d . . .
C2 C -0.1325(3) 0.9574(3) 0.7187(2) 0.0210(4) Uani 1 1 d . . .
H2A H -0.0216 1.0152 0.7478 0.025 Uiso 1 1 calc R . .
H2B H -0.1388 0.9363 0.8007 0.025 Uiso 1 1 calc R . .
C3 C -0.2188(3) 1.0486(3) 0.6953(3) 0.0202(4) Uani 1 1 d . . .
C4 C -0.2838(3) 1.0864(3) 0.7889(3) 0.0267(5) Uani 1 1 d . . .
H4 H -0.2696 1.0558 0.8641 0.032 Uiso 1 1 calc R . .
C5 C -0.2972(3) 0.6802(3) 0.5550(3) 0.0240(5) Uani 1 1 d . . .
H5 H -0.3464 0.6556 0.6121 0.029 Uiso 1 1 calc R . .
C6 C -0.3150(3) 0.5879(3) 0.4244(3) 0.0244(5) Uani 1 1 d . . .
H6 H -0.3794 0.4854 0.3721 0.029 Uiso 1 1 calc R . .
C7 C -0.1928(3) 0.6120(3) 0.2530(3) 0.0223(4) Uani 1 1 d . . .
H7A H -0.1382 0.6934 0.2356 0.027 Uiso 1 1 calc R . .
H7B H -0.2935 0.5458 0.1652 0.027 Uiso 1 1 calc R . .
C8 C -0.0958(3) 0.5284(3) 0.2760(3) 0.0283(5) Uani 1 1 d . . .
H8A H -0.1552 0.4411 0.2832 0.034 Uiso 1 1 calc R . .
H8B H -0.0001 0.5915 0.3696 0.034 Uiso 1 1 calc R . .
C9 C -0.0517(4) 0.4802(4) 0.1511(4) 0.0408(7) Uani 1 1 d . . .
H9A H -0.1472 0.4230 0.0569 0.049 Uiso 1 1 calc R . .
H9B H 0.0136 0.5679 0.1483 0.049 Uiso 1 1 calc R . .
C10 C 0.0357(6) 0.3879(6) 0.1672(5) 0.0727(15) Uani 1 1 d . . .
H10A H 0.1319 0.4451 0.2589 0.109 Uiso 1 1 calc R . .
H10B H 0.0606 0.3587 0.0843 0.109 Uiso 1 1 calc R . .
H10C H -0.0290 0.3003 0.1689 0.109 Uiso 1 1 calc R . .
C11 C 0.2094(3) 0.8945(3) 0.6235(3) 0.0219(4) Uani 1 1 d . . .
H11 H 0.1655 0.9164 0.6896 0.026 Uiso 1 1 calc R . .
C12 C 0.3100(3) 0.8294(3) 0.6495(3) 0.0266(5) Uani 1 1 d . . .
H12 H 0.3375 0.8119 0.7333 0.032 Uiso 1 1 calc R . .
C13 C 0.3677(3) 0.7914(3) 0.5510(3) 0.0275(5) Uani 1 1 d . . .
H13 H 0.4308 0.7410 0.5621 0.033 Uiso 1 1 calc R . .
C14 C 0.3336(3) 0.8270(3) 0.4327(3) 0.0228(5) Uani 1 1 d . . .
C15 C 0.2384(3) 0.9030(2) 0.4171(2) 0.0185(4) Uani 1 1 d . . .
C16 C 0.3961(3) 0.7908(3) 0.3317(3) 0.0304(6) Uani 1 1 d . . .
H16 H 0.4564 0.7375 0.3410 0.037 Uiso 1 1 calc R . .
C17 C 0.3704(3) 0.8316(3) 0.2218(3) 0.0318(6) Uani 1 1 d . . .
H17 H 0.4103 0.8051 0.1531 0.038 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'
Pd Pd -0.9988 1.0072 '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'
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
C1 Pd1 C1 180.0 2_576 . ?
C1 Pd1 N3 91.64(8) 2_576 2_576 ?
C1 Pd1 N3 88.36(8) . 2_576 ?
C1 Pd1 N3 88.36(8) 2_576 . ?
C1 Pd1 N3 91.64(8) . . ?
N3 Pd1 N3 180.000(1) 2_576 . ?
F3 P1 F1 90.57(18) . . ?
F3 P1 F6 178.85(15) . . ?
F1 P1 F6 90.01(16) . . ?
F3 P1 F4 90.14(18) . . ?
F1 P1 F4 179.22(16) . . ?
F6 P1 F4 89.27(15) . . ?
F3 P1 F5 90.67(17) . . ?
F1 P1 F5 89.26(11) . . ?
F6 P1 F5 90.33(14) . . ?
F4 P1 F5 91.04(12) . . ?
F3 P1 F2 90.61(15) . . ?
F1 P1 F2 90.12(11) . . ?
F6 P1 F2 88.40(12) . . ?
F4 P1 F2 89.56(12) . . ?
F5 P1 F2 178.59(13) . . ?
C1 N1 C5 110.7(2) . . ?
C1 N1 C2 120.94(19) . . ?
C5 N1 C2 128.3(2) . . ?
C1 N2 C6 110.4(2) . . ?
C1 N2 C7 124.1(2) . . ?
C6 N2 C7 125.1(2) . . ?
C11 N3 C15 119.0(2) . . ?
C11 N3 Pd1 111.61(16) . . ?
C15 N3 Pd1 129.22(16) . . ?
N2 C1 N1 105.66(19) . . ?
N2 C1 Pd1 135.51(17) . . ?
N1 C1 Pd1 118.71(16) . . ?
N1 C2 C3 113.69(19) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C15 118.3(2) . 2_576 ?
C4 C3 C2 116.8(2) . . ?
C15 C3 C2 124.8(2) 2_576 . ?
C3 C4 C17 123.1(3) . 2_576 ?
C3 C4 H4 118.4 . . ?
C17 C4 H4 118.4 2_576 . ?
C6 C5 N1 106.2(2) . . ?
C6 C5 H5 126.9 . . ?
N1 C5 H5 126.9 . . ?
C5 C6 N2 107.1(2) . . ?
C5 C6 H6 126.5 . . ?
N2 C6 H6 126.5 . . ?
N2 C7 C8 111.2(2) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.7(2) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 124.3(2) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C16 120.3(2) . . ?
C13 C14 C15 119.4(2) . . ?
C16 C14 C15 120.3(2) . . ?
N3 C15 C14 118.7(2) . . ?
N3 C15 C3 123.0(2) . 2_576 ?
C14 C15 C3 118.2(2) . 2_576 ?
C17 C16 C14 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C16 C17 C4 119.3(2) . 2_576 ?
C16 C17 H17 120.4 . . ?
C4 C17 H17 120.4 2_576 . ?
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
Pd1 C1 2.016(2) 2_576 ?
Pd1 C1 2.016(2) . ?
Pd1 N3 2.0634(19) 2_576 ?
Pd1 N3 2.0634(19) . ?
P1 F3 1.566(3) . ?
P1 F1 1.584(2) . ?
P1 F6 1.594(2) . ?
P1 F4 1.595(2) . ?
P1 F5 1.599(2) . ?
P1 F2 1.6089(19) . ?
N1 C1 1.353(3) . ?
N1 C5 1.389(3) . ?
N1 C2 1.471(3) . ?
N2 C1 1.343(3) . ?
N2 C6 1.391(3) . ?
N2 C7 1.474(3) . ?
N3 C11 1.336(3) . ?
N3 C15 1.388(3) . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.380(3) . ?
C3 C15 1.438(3) 2_576 ?
C4 C17 1.410(4) 2_576 ?
C4 H4 0.9500 . ?
C5 C6 1.354(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.421(4) . ?
C14 C15 1.430(3) . ?
C15 C3 1.438(3) 2_576 ?
C16 C17 1.360(4) . ?
C16 H16 0.9500 . ?
C17 C4 1.410(4) 2_576 ?
C17 H17 0.9500 . ?
