#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006240.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_7006240
loop_
_publ_author_name
'Neo, Kian Eang'
'Huynh, Han Vinh'
'Koh, Lip Lin'
'Henderson, William'
'Hor, T. S. Andy'
_publ_section_title
;
 Dinuclear PCP pincer complexes from Lewis acidic [Pd(OTf)(PCP)] and
 basic [Pd(4-Spy)(PCP)] (OTf = triflate; 4-Spy = 4-pyridinethiolate;
 PCP = (-)CH(CH(2)CH(2)PPh(2))(2)).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5701
_journal_page_last               5709
_journal_paper_doi               10.1039/b710752h
_journal_year                    2007
_chemical_formula_sum            'C30 H29 F3 O3 P2 Pd S'
_chemical_formula_weight         694.93
_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                98.489(2)
_cell_angle_beta                 93.482(2)
_cell_angle_gamma                114.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4270(7)
_cell_length_b                   10.6781(8)
_cell_length_c                   15.8613(12)
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.28
_cell_volume                     1418.89(19)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18705
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constructed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0313
_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)+(0.0354P)²+1.0197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                5966
_reflns_number_total             6515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710752h.txt
_cod_data_source_block           5095
_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        1418.89(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006240
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 0.350893(19) 0.107741(17) 0.243060(11) 0.02150(6) Uani 1 1 d . . .
P1 P 0.50606(7) -0.01109(6) 0.23713(4) 0.02297(13) Uani 1 1 d . . .
P2 P 0.25171(7) 0.27372(6) 0.26198(4) 0.02496(13) Uani 1 1 d . . .
C1 C 0.5670(3) 0.2832(3) 0.26590(16) 0.0288(5) Uani 1 1 d . . .
H1 H 0.5926 0.3025 0.2082 0.035 Uiso 1 1 calc R . .
C2 C 0.7003(3) 0.2555(3) 0.30392(17) 0.0329(6) Uani 1 1 d . . .
H2A H 0.8010 0.3385 0.3074 0.039 Uiso 1 1 calc R . .
H2B H 0.6844 0.2380 0.3623 0.039 Uiso 1 1 calc R . .
C3 C 0.7059(3) 0.1296(3) 0.24888(16) 0.0294(5) Uani 1 1 d . . .
H3A' H 0.7821 0.1035 0.2771 0.035 Uiso 1 1 calc R . .
H3B' H 0.7359 0.1501 0.1926 0.035 Uiso 1 1 calc R . .
C4 C 0.5603(3) 0.4160(3) 0.31295(17) 0.0309(5) Uani 1 1 d . . .
H4A H 0.5414 0.4070 0.3723 0.037 Uiso 1 1 calc R . .
H4B H 0.6614 0.4978 0.3146 0.037 Uiso 1 1 calc R . .
C5 C 0.4286(3) 0.4372(3) 0.26677(18) 0.0312(5) Uani 1 1 d . . .
H5A H 0.4500 0.4541 0.2088 0.037 Uiso 1 1 calc R . .
H5B H 0.4166 0.5172 0.2988 0.037 Uiso 1 1 calc R . .
C1A C 0.5067(3) -0.0963(2) 0.32808(15) 0.0265(5) Uani 1 1 d . . .
C2A C 0.6224(3) -0.1413(3) 0.34465(18) 0.0368(6) Uani 1 1 d . . .
H2A1 H 0.6980 -0.1317 0.3070 0.044 Uiso 1 1 calc R . .
C3A C 0.6268(4) -0.2001(3) 0.4162(2) 0.0452(7) Uani 1 1 d . . .
H3A H 0.7057 -0.2299 0.4273 0.054 Uiso 1 1 calc R . .
C4A C 0.5155(4) -0.2151(3) 0.47117(19) 0.0469(8) Uani 1 1 d . . .
H4A1 H 0.5192 -0.2540 0.5202 0.056 Uiso 1 1 calc R . .
C5A C 0.3996(4) -0.1734(3) 0.45447(19) 0.0452(7) Uani 1 1 d . . .
H5A1 H 0.3230 -0.1852 0.4918 0.054 Uiso 1 1 calc R . .
C6A C 0.3938(3) -0.1139(3) 0.38317(16) 0.0322(5) Uani 1 1 d . . .
H6A H 0.3138 -0.0856 0.3722 0.039 Uiso 1 1 calc R . .
C1B C 0.4814(3) -0.1409(3) 0.14268(15) 0.0244(5) Uani 1 1 d . . .
C2B C 0.3935(3) -0.2834(3) 0.14072(17) 0.0323(5) Uani 1 1 d . . .
H2B1 H 0.3454 -0.3136 0.1888 0.039 Uiso 1 1 calc R . .
C3B C 0.3761(4) -0.3816(3) 0.06817(18) 0.0390(6) Uani 1 1 d . . .
H3B H 0.3166 -0.4780 0.0674 0.047 Uiso 1 1 calc R . .
C4B C 0.4457(3) -0.3382(3) -0.00285(18) 0.0403(7) Uani 1 1 d . . .
H4B1 H 0.4357 -0.4049 -0.0514 0.048 Uiso 1 1 calc R . .
C5B C 0.5299(3) -0.1970(3) -0.00243(17) 0.0410(7) Uani 1 1 d . . .
H5B1 H 0.5759 -0.1672 -0.0511 0.049 Uiso 1 1 calc R . .
C6B C 0.5469(3) -0.0985(3) 0.06980(16) 0.0327(6) Uani 1 1 d . . .
H6B H 0.6033 -0.0021 0.0694 0.039 Uiso 1 1 calc R . .
C1C C 0.1738(3) 0.2934(3) 0.36278(16) 0.0277(5) Uani 1 1 d . . .
C2C C 0.2047(4) 0.4238(3) 0.41129(19) 0.0419(7) Uani 1 1 d . . .
H2C H 0.2699 0.5064 0.3928 0.050 Uiso 1 1 calc R . .
C3C C 0.1402(4) 0.4329(3) 0.4865(2) 0.0478(7) Uani 1 1 d . . .
H3C H 0.1624 0.5217 0.5189 0.057 Uiso 1 1 calc R . .
C4C C 0.0442(4) 0.3136(4) 0.51433(19) 0.0436(7) Uani 1 1 d . . .
H4C H 0.0010 0.3204 0.5657 0.052 Uiso 1 1 calc R . .
C5C C 0.0116(4) 0.1840(3) 0.46657(19) 0.0429(7) Uani 1 1 d . . .
H5C H -0.0553 0.1020 0.4851 0.051 Uiso 1 1 calc R . .
C6C C 0.0765(3) 0.1732(3) 0.39154(18) 0.0348(6) Uani 1 1 d . . .
H6C H 0.0546 0.0840 0.3598 0.042 Uiso 1 1 calc R . .
C1D C 0.1069(3) 0.2691(2) 0.17952(16) 0.0265(5) Uani 1 1 d . . .
C2D C 0.0633(3) 0.3786(3) 0.18086(19) 0.0347(6) Uani 1 1 d . . .
H2D H 0.1050 0.4556 0.2271 0.042 Uiso 1 1 calc R . .
C3D C -0.0410(3) 0.3745(3) 0.1143(2) 0.0397(6) Uani 1 1 d . . .
H3D H -0.0695 0.4491 0.1153 0.048 Uiso 1 1 calc R . .
C4D C -0.1035(3) 0.2617(3) 0.04659(18) 0.0396(6) Uani 1 1 d . . .
H4D H -0.1735 0.2600 0.0011 0.048 Uiso 1 1 calc R . .
C5D C -0.0634(3) 0.1515(3) 0.04539(18) 0.0400(6) Uani 1 1 d . . .
H5D H -0.1073 0.0738 -0.0004 0.048 Uiso 1 1 calc R . .
C6D C 0.0419(3) 0.1552(3) 0.11190(17) 0.0330(6) Uani 1 1 d . . .
H6D H 0.0691 0.0799 0.1110 0.040 Uiso 1 1 calc R . .
C6 C -0.1531(3) -0.2720(3) 0.16089(18) 0.0385(6) Uani 1 1 d . . .
F1 F -0.2701(2) -0.3714(2) 0.18752(14) 0.0730(7) Uani 1 1 d . . .
F2 F -0.1340(2) -0.3274(2) 0.08492(11) 0.0630(6) Uani 1 1 d . . .
F3 F -0.1973(2) -0.1727(3) 0.15088(16) 0.0744(7) Uani 1 1 d . . .
S1 S 0.02589(7) -0.20035(6) 0.23731(4) 0.02968(14) Uani 1 1 d . . .
O1 O 0.1282(2) -0.0850(2) 0.19945(13) 0.0422(5) Uani 1 1 d . . .
O2 O 0.0695(3) -0.3126(2) 0.23556(17) 0.0605(7) Uani 1 1 d . . .
O3 O -0.0202(3) -0.1574(2) 0.31620(13) 0.0518(6) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 O1 171.66(9) . . ?
C1 Pd1 P1 83.05(7) . . ?
O1 Pd1 P1 94.02(6) . . ?
C1 Pd1 P2 83.46(7) . . ?
O1 Pd1 P2 99.71(6) . . ?
P1 Pd1 P2 166.24(2) . . ?
C1B P1 C1A 105.33(11) . . ?
C1B P1 C3 107.74(11) . . ?
C1A P1 C3 104.48(12) . . ?
C1B P1 Pd1 120.49(8) . . ?
C1A P1 Pd1 114.29(8) . . ?
C3 P1 Pd1 103.24(8) . . ?
C1D P2 C1C 105.24(11) . . ?
C1D P2 C5 106.65(11) . . ?
C1C P2 C5 106.03(12) . . ?
C1D P2 Pd1 119.82(8) . . ?
C1C P2 Pd1 115.94(8) . . ?
C5 P2 Pd1 101.98(8) . . ?
C2 C1 C4 114.3(2) . . ?
C2 C1 Pd1 113.12(17) . . ?
C4 C1 Pd1 113.40(17) . . ?
C3 C2 C1 110.4(2) . . ?
C2 C3 P1 105.11(16) . . ?
C5 C4 C1 109.7(2) . . ?
C4 C5 P2 104.88(16) . . ?
C6A C1A C2A 119.2(2) . . ?
C6A C1A P1 120.22(19) . . ?
C2A C1A P1 120.5(2) . . ?
C3A C2A C1A 120.3(3) . . ?
C4A C3A C2A 119.9(3) . . ?
C5A C4A C3A 120.1(3) . . ?
C4A C5A C6A 120.7(3) . . ?
C5A C6A C1A 119.8(3) . . ?
C2B C1B C6B 118.7(2) . . ?
C2B C1B P1 121.03(19) . . ?
C6B C1B P1 120.22(19) . . ?
C1B C2B C3B 120.4(2) . . ?
C4B C3B C2B 120.2(3) . . ?
C5B C4B C3B 119.9(3) . . ?
C4B C5B C6B 120.1(3) . . ?
C5B C6B C1B 120.6(3) . . ?
C6C C1C C2C 118.5(2) . . ?
C6C C1C P2 118.74(19) . . ?
C2C C1C P2 122.7(2) . . ?
C3C C2C C1C 120.4(3) . . ?
C4C C3C C2C 120.6(3) . . ?
C3C C4C C5C 119.5(3) . . ?
C4C C5C C6C 120.5(3) . . ?
C5C C6C C1C 120.4(3) . . ?
C6D C1D C2D 119.2(2) . . ?
C6D C1D P2 118.82(19) . . ?
C2D C1D P2 121.9(2) . . ?
C3D C2D C1D 120.1(3) . . ?
C4D C3D C2D 120.3(3) . . ?
C3D C4D C5D 120.0(3) . . ?
C4D C5D C6D 119.9(3) . . ?
C1D C6D C5D 120.4(2) . . ?
F1 C6 F3 107.4(3) . . ?
F1 C6 F2 107.2(2) . . ?
F3 C6 F2 108.4(2) . . ?
F1 C6 S1 111.5(2) . . ?
F3 C6 S1 110.3(2) . . ?
F2 C6 S1 112.0(2) . . ?
O2 S1 O3 115.53(15) . . ?
O2 S1 O1 115.19(15) . . ?
O3 S1 O1 114.10(13) . . ?
O2 S1 C6 104.65(14) . . ?
O3 S1 C6 104.10(14) . . ?
O1 S1 C6 100.85(12) . . ?
S1 O1 Pd1 136.27(13) . . ?
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 2.071(2) . ?
Pd1 O1 2.2106(18) . ?
Pd1 P1 2.3028(6) . ?
Pd1 P2 2.3190(6) . ?
P1 C1B 1.815(2) . ?
P1 C1A 1.817(2) . ?
P1 C3 1.826(2) . ?
P2 C1D 1.812(3) . ?
P2 C1C 1.820(3) . ?
P2 C5 1.824(2) . ?
C1 C2 1.517(4) . ?
C1 C4 1.530(3) . ?
C2 C3 1.514(4) . ?
C4 C5 1.518(4) . ?
C1A C6A 1.387(4) . ?
C1A C2A 1.391(4) . ?
C2A C3A 1.382(4) . ?
C3A C4A 1.377(5) . ?
C4A C5A 1.368(5) . ?
C5A C6A 1.385(4) . ?
C1B C2B 1.387(3) . ?
C1B C6B 1.389(3) . ?
C2B C3B 1.388(4) . ?
C3B C4B 1.379(4) . ?
C4B C5B 1.376(4) . ?
C5B C6B 1.387(4) . ?
C1C C6C 1.389(4) . ?
C1C C2C 1.390(4) . ?
C2C C3C 1.380(4) . ?
C3C C4C 1.372(5) . ?
C4C C5C 1.374(4) . ?
C5C C6C 1.382(4) . ?
C1D C6D 1.383(4) . ?
C1D C2D 1.391(3) . ?
C2D C3D 1.381(4) . ?
C3D C4D 1.377(4) . ?
C4D C5D 1.378(4) . ?
C5D C6D 1.388(4) . ?
C6 F1 1.313(3) . ?
C6 F3 1.319(4) . ?
C6 F2 1.319(3) . ?
C6 S1 1.814(3) . ?
S1 O2 1.419(2) . ?
S1 O3 1.425(2) . ?
S1 O1 1.448(2) . ?
