#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:35:57 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060871.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_4060871
loop_
_publ_author_name
'Dubs, Christian'
'Yamamoto, Toshiki'
'Inagaki, Akiko'
'Akita, Munetaka'
_publ_section_title
;
 Synthesis of a Library of Iridium-Containing Dinuclear Complexes with
 Bridging PNNN and PNNP Ligands (BL), [LM(μ-BL)M'L']BF4.
 2. Preparation, Basic Coordination Properties, and Reactivity of the
 Carbonyl Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1359
_journal_page_last               1367
_journal_paper_doi               10.1021/om050897e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C27 H27 B F4 N3 P Pd2 '
_chemical_formula_sum            'C27 H27 B F4 N3 P Pd2'
_chemical_formula_weight         724.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.89(2)
_cell_angle_beta                 110.574(8)
_cell_angle_gamma                91.28(2)
_cell_formula_units_Z            2
_cell_length_a                   10.638(4)
_cell_length_b                   11.351(3)
_cell_length_c                   12.251(4)
_cell_measurement_temperature    213.2
_cell_volume                     1367.9(8)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.758
_cod_duplicate_entry             4074800
_cod_original_formula_sum        'C27 H27 B F4 N3 P Pd2 '
_cod_database_code               4060871
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd(1) Pd 0.39451(6) 0.05355(5) 0.17071(6) 0.0451(2) Uani 1.00 d . . .
Pd(2) Pd 0.25724(7) 0.29059(6) -0.11563(6) 0.0542(2) Uani 1.00 d . . .
P(1) P 0.6133(2) 0.0707(2) 0.2959(2) 0.0457(5) Uani 1.00 d . . .
F(1) F 0.9804(5) 0.1919(5) 0.1873(6) 0.078(2) Uani 1.00 d . . .
F(2) F 0.9703(7) 0.3507(7) 0.0906(6) 0.104(2) Uani 1.00 d . . .
F(3) F 0.9886(6) 0.3770(5) 0.2797(6) 0.082(2) Uani 1.00 d . . .
F(4) F 1.1652(5) 0.3174(6) 0.2341(6) 0.084(2) Uani 1.00 d . . .
N(1) N 0.4797(6) 0.1420(6) 0.0674(6) 0.047(2) Uani 1.00 d . . .
N(2) N 0.4356(6) 0.2224(6) -0.0097(6) 0.045(2) Uani 1.00 d . . .
N(3) N 0.4031(7) 0.4029(6) -0.1384(6) 0.053(2) Uani 1.00 d . . .
C(1) C 0.1744(8) 0.0134(9) 0.0789(9) 0.063(2) Uani 1.00 d . . .
C(2) C 0.226(1) -0.060(1) 0.162(1) 0.084(3) Uani 1.00 d . . .
C(3) C 0.304(1) -0.015(1) 0.2777(10) 0.080(3) Uani 1.00 d . . .
C(4) C 0.074(3) 0.174(4) -0.134(4) 0.061(9) Uani 0.53 d P . .
C(4A) C 0.094(4) 0.205(5) -0.107(5) 0.08(2) Uani 0.47 d P . .
C(5) C 0.054(2) 0.231(2) -0.231(3) 0.094(8) Uani 0.53 d P . .
C(5A) C 0.047(2) 0.314(3) -0.151(3) 0.097(9) Uani 0.47 d P . .
C(6) C 0.079(1) 0.352(1) -0.231(1) 0.098(4) Uani 1.00 d . . .
C(11) C 0.6163(8) 0.1446(7) 0.0997(7) 0.048(2) Uani 1.00 d . . .
C(12) C 0.6616(8) 0.2258(7) 0.0459(7) 0.047(2) Uani 1.00 d . . .
C(13) C 0.5455(8) 0.2735(7) -0.0211(7) 0.048(2) Uani 1.00 d . . .
C(14) C 0.6922(8) 0.0671(7) 0.1863(7) 0.048(2) Uani 1.00 d . . .
C(21) C 0.5308(9) 0.3702(7) -0.0912(8) 0.053(2) Uani 1.00 d . . .
C(22) C 0.6396(9) 0.4280(8) -0.1040(9) 0.061(2) Uani 1.00 d . . .
C(23) C 0.617(1) 0.5231(8) -0.1684(9) 0.065(3) Uani 1.00 d . . .
C(24) C 0.487(1) 0.5565(8) -0.2145(8) 0.067(3) Uani 1.00 d . . .
C(25) C 0.384(1) 0.4953(8) -0.1981(8) 0.063(2) Uani 1.00 d . . .
C(31) C 0.6896(8) -0.0413(7) 0.3838(7) 0.049(2) Uani 1.00 d . . .
C(32) C 0.6297(9) -0.1582(8) 0.3549(8) 0.058(2) Uani 1.00 d . . .
C(33) C 0.693(1) -0.2480(8) 0.4172(9) 0.071(3) Uani 1.00 d . . .
C(34) C 0.815(1) -0.2195(9) 0.5099(9) 0.071(3) Uani 1.00 d . . .
C(35) C 0.8738(9) -0.1075(9) 0.5400(9) 0.064(3) Uani 1.00 d . . .
C(36) C 0.8146(8) -0.0179(8) 0.4776(8) 0.056(2) Uani 1.00 d . . .
C(41) C 0.6675(8) 0.2103(7) 0.3946(7) 0.049(2) Uani 1.00 d . . .
C(42) C 0.7792(9) 0.2819(8) 0.4034(8) 0.060(2) Uani 1.00 d . . .
C(43) C 0.8125(10) 0.3895(9) 0.4822(10) 0.071(3) Uani 1.00 d . . .
C(44) C 0.740(1) 0.4241(9) 0.5509(9) 0.077(3) Uani 1.00 d . . .
C(45) C 0.630(1) 0.353(1) 0.543(1) 0.085(3) Uani 1.00 d . . .
C(46) C 0.5940(10) 0.2473(9) 0.4653(9) 0.066(3) Uani 1.00 d . . .
B(1) B 1.026(1) 0.311(1) 0.196(1) 0.058(3) Uani 1.00 d . . .
H(1) H 0.1150 0.0723 0.0908 0.0770 Uiso 1.00 calc . . .
H(2) H 0.1410 -0.0190 -0.0038 0.0770 Uiso 1.00 calc . . .
H(3) H 0.2257 -0.1444 0.1364 0.1025 Uiso 1.00 calc . . .
H(4) H 0.3518 -0.0710 0.3301 0.0933 Uiso 1.00 calc . . .
H(5) H 0.2645 0.0373 0.3238 0.0933 Uiso 1.00 calc . . .
H(6) H 0.7535 0.2448 0.0520 0.0563 Uiso 1.00 calc . . .
H(7) H 0.7853 0.0945 0.2228 0.0580 Uiso 1.00 calc . . .
H(8) H 0.6876 -0.0140 0.1473 0.0580 Uiso 1.00 calc . . .
H(9) H 0.7319 0.4045 -0.0671 0.0764 Uiso 1.00 calc . . .
H(10) H 0.6896 0.5642 -0.1811 0.0782 Uiso 1.00 calc . . .
H(11) H 0.4710 0.6236 -0.2571 0.0808 Uiso 1.00 calc . . .
H(12) H 0.2936 0.5205 -0.2308 0.0773 Uiso 1.00 calc . . .
H(13) H 0.5431 -0.1743 0.2910 0.0710 Uiso 1.00 calc . . .
H(14) H 0.6506 -0.3289 0.3962 0.0867 Uiso 1.00 calc . . .
H(15) H 0.8586 -0.2817 0.5518 0.0846 Uiso 1.00 calc . . .
H(16) H 0.9586 -0.0881 0.6069 0.0774 Uiso 1.00 calc . . .
H(17) H 0.8581 0.0627 0.4980 0.0673 Uiso 1.00 calc . . .
H(18) H 0.8332 0.2570 0.3556 0.0750 Uiso 1.00 calc . . .
H(19) H 0.8908 0.4408 0.4870 0.0824 Uiso 1.00 calc . . .
H(20) H 0.7666 0.4995 0.6050 0.0916 Uiso 1.00 calc . . .
H(21) H 0.5785 0.3767 0.5926 0.1006 Uiso 1.00 calc . . .
H(22) H 0.5152 0.1975 0.4602 0.0774 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd(1) P(1) 2.280(2) . . yes
Pd(1) N(1) 2.132(8) . . yes
Pd(1) C(1) 2.217(8) . . yes
Pd(1) C(2) 2.14(1) . . yes
Pd(1) C(3) 2.09(1) . . yes
Pd(2) N(2) 2.120(6) . . yes
Pd(2) N(3) 2.104(8) . . yes
Pd(2) C(4) 2.26(4) . . yes
Pd(2) C(4A) 2.02(5) . . yes
Pd(2) C(5) 2.16(2) . . yes
Pd(2) C(5A) 2.15(2) . . yes
Pd(2) C(6) 2.13(1) . . yes
P(1) C(14) 1.81(1) . . yes
P(1) C(31) 1.800(9) . . yes
P(1) C(41) 1.802(8) . . yes
F(1) B(1) 1.40(1) . . yes
F(2) B(1) 1.37(1) . . yes
F(3) B(1) 1.36(1) . . yes
F(4) B(1) 1.38(1) . . yes
N(1) N(2) 1.375(10) . . yes
N(1) C(11) 1.36(1) . . yes
N(2) C(13) 1.35(1) . . yes
N(3) C(21) 1.36(1) . . yes
N(3) C(25) 1.34(1) . . yes
C(1) C(2) 1.37(2) . . yes
C(2) C(3) 1.38(2) . . yes
C(4) C(4A) 0.44(6) . . yes
C(4) C(5) 1.39(6) . . yes
C(4) C(5A) 1.65(6) . . yes
C(4A) C(5) 1.50(7) . . yes
C(4A) C(5A) 1.45(7) . . yes
C(5) C(5A) 1.28(4) . . yes
C(5) C(6) 1.39(3) . . yes
C(5A) C(6) 1.26(4) . . yes
C(11) C(12) 1.37(1) . . yes
C(11) C(14) 1.50(1) . . yes
C(12) C(13) 1.39(1) . . yes
C(13) C(21) 1.46(1) . . yes
C(21) C(22) 1.38(1) . . yes
C(22) C(23) 1.40(1) . . yes
C(23) C(24) 1.38(2) . . yes
C(24) C(25) 1.38(2) . . yes
C(31) C(32) 1.40(1) . . yes
C(31) C(36) 1.41(1) . . yes
C(32) C(33) 1.40(1) . . yes
C(33) C(34) 1.39(1) . . yes
C(34) C(35) 1.35(1) . . yes
C(35) C(36) 1.39(1) . . yes
C(41) C(42) 1.39(1) . . yes
C(41) C(46) 1.39(2) . . yes
C(42) C(43) 1.40(1) . . yes
C(43) C(44) 1.36(2) . . yes
C(44) C(45) 1.38(2) . . yes
C(45) C(46) 1.38(1) . . yes
