#------------------------------------------------------------------------------
#$Date: 2018-08-17 00:36:15 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060853.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_4060853
loop_
_publ_author_name
'Teo, Shihui'
'Weng, Zhiqiang'
'Hor, T. S. Andy'
_publ_section_title
;
 1,1'-P/O-Ferrocenyl Ligands in Palladium-Catalyzed Suzuki Coupling
 of Aryl Chlorides
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1199
_journal_page_last               1205
_journal_paper_doi               10.1021/om050791j
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C56 H70 F5 Fe2 I O4 P2 Pd'
_chemical_formula_weight         1309.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.753(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9960(15)
_cell_length_b                   19.5414(15)
_cell_length_c                   17.0394(15)
_cell_measurement_temperature    243(2)
_cell_volume                     5441.6(8)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.598
_cod_duplicate_entry             4074685
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               4060853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pd1 Pd 0.0000 0.29692(5) 0.7500 0.0253(3) Uani 1 2 d S . .
I1 I 0.0000 0.43228(5) 0.7500 0.0487(3) Uani 1 2 d S . .
Fe1 Fe 0.06531(10) 0.16023(8) 0.49996(11) 0.0538(5) Uani 1 1 d . . .
P1 P 0.03554(14) 0.29363(13) 0.63190(16) 0.0307(6) Uani 1 1 d . . .
O1 O 0.2416(5) 0.0766(5) 0.6200(7) 0.101(4) Uani 1 1 d . . .
O2 O 0.3162(5) 0.1192(4) 0.5531(6) 0.070(2) Uani 1 1 d . . .
C1 C 0.0000 0.1948(5) 0.7500 0.032(3) Uani 1 2 d S . .
C2 C 0.0653(6) 0.1565(4) 0.8057(6) 0.034(2) Uani 1 1 d . . .
F2 F 0.1331(3) 0.1888(2) 0.8634(4) 0.0474(15) Uani 1 1 d . . .
C3 C 0.0653(6) 0.0856(5) 0.8048(8) 0.048(3) Uani 1 1 d . . .
F3 F 0.1312(4) 0.0517(3) 0.8627(5) 0.075(2) Uani 1 1 d . . .
C4 C 0.0000 0.0525(7) 0.7500 0.057(5) Uani 1 2 d S . .
F4 F 0.0000 -0.0167(4) 0.7500 0.107(4) Uani 1 2 d S . .
C5 C 0.2514(7) 0.1349(7) 0.5772(8) 0.068(3) Uani 1 1 d . . .
H5 H 0.2669 0.1745 0.6171 0.082 Uiso 1 1 calc R . .
C6 C 0.3118(8) 0.0356(7) 0.6444(9) 0.084(4) Uani 1 1 d . . .
H6A H 0.2986 -0.0087 0.6148 0.101 Uiso 1 1 calc R . .
H6B H 0.3369 0.0278 0.7069 0.101 Uiso 1 1 calc R . .
C7 C 0.3685(8) 0.0770(6) 0.6164(9) 0.081(4) Uani 1 1 d . . .
H7A H 0.4077 0.1036 0.6648 0.098 Uiso 1 1 calc R . .
H7B H 0.3985 0.0471 0.5937 0.098 Uiso 1 1 calc R . .
C8 C 0.0287(6) 0.2085(5) 0.5853(7) 0.040(2) Uani 1 1 d . . .
C9 C -0.0402(7) 0.1786(5) 0.5153(7) 0.053(3) Uani 1 1 d . . .
H9 H -0.0888 0.2037 0.4743 0.063 Uiso 1 1 calc R . .
C10 C -0.0267(8) 0.1084(6) 0.5146(9) 0.067(4) Uani 1 1 d . . .
H10 H -0.0642 0.0748 0.4735 0.081 Uiso 1 1 calc R . .
C11 C 0.0486(9) 0.0942(6) 0.5806(9) 0.063(4) Uani 1 1 d . . .
H11 H 0.0736 0.0482 0.5949 0.076 Uiso 1 1 calc R . .
C12 C 0.0840(7) 0.1541(5) 0.6247(7) 0.048(3) Uani 1 1 d . . .
H12 H 0.1374 0.1579 0.6755 0.058 Uiso 1 1 calc R . .
C13 C 0.1449(8) 0.2162(6) 0.4704(9) 0.063(4) Uani 1 1 d . . .
H13 H 0.1703 0.2603 0.4963 0.076 Uiso 1 1 calc R . .
C14 C 0.0717(9) 0.2064(9) 0.3949(8) 0.086(5) Uani 1 1 d . . .
H14 H 0.0352 0.2433 0.3599 0.104 Uiso 1 1 calc R . .
C15 C 0.0586(10) 0.1374(9) 0.3793(10) 0.103(6) Uani 1 1 d . . .
H15 H 0.0118 0.1159 0.3311 0.124 Uiso 1 1 calc R . .
C16 C 0.1230(8) 0.1040(6) 0.4427(9) 0.068(4) Uani 1 1 d . . .
H16 H 0.1303 0.0537 0.4476 0.082 Uiso 1 1 calc R . .
C17 C 0.1754(6) 0.1510(6) 0.4989(7) 0.051(3) Uani 1 1 d . . .
C18 C -0.0324(5) 0.3498(4) 0.5434(6) 0.037(2) Uani 1 1 d . . .
H18 H -0.0172 0.3970 0.5650 0.045 Uiso 1 1 calc R . .
C19 C -0.1215(5) 0.3419(5) 0.5281(7) 0.046(3) Uani 1 1 d . . .
H19A H -0.1268 0.3482 0.5826 0.056 Uiso 1 1 calc R . .
H19B H -0.1408 0.2958 0.5064 0.056 Uiso 1 1 calc R . .
C20 C -0.1730(6) 0.3950(6) 0.4626(7) 0.057(3) Uani 1 1 d . . .
H20A H -0.2307 0.3884 0.4509 0.068 Uiso 1 1 calc R . .
H20B H -0.1568 0.4408 0.4872 0.068 Uiso 1 1 calc R . .
C21 C -0.1640(7) 0.3907(6) 0.3794(8) 0.072(4) Uani 1 1 d . . .
H21A H -0.1973 0.4264 0.3400 0.086 Uiso 1 1 calc R . .
H21B H -0.1840 0.3462 0.3523 0.086 Uiso 1 1 calc R . .
C22 C -0.0743(7) 0.3995(6) 0.3945(8) 0.068(4) Uani 1 1 d . . .
H22A H -0.0694 0.3940 0.3397 0.082 Uiso 1 1 calc R . .
H22B H -0.0556 0.4457 0.4164 0.082 Uiso 1 1 calc R . .
C23 C -0.0211(6) 0.3464(5) 0.4595(6) 0.051(3) Uani 1 1 d . . .
H23A H -0.0357 0.3006 0.4344 0.061 Uiso 1 1 calc R . .
H23B H 0.0365 0.3546 0.4720 0.061 Uiso 1 1 calc R . .
C24 C 0.1430(5) 0.3203(5) 0.6605(6) 0.036(2) Uani 1 1 d . . .
H24 H 0.1603 0.2960 0.6199 0.043 Uiso 1 1 calc R . .
C25 C 0.1570(6) 0.3965(5) 0.6512(8) 0.053(3) Uani 1 1 d . . .
H25A H 0.1234 0.4111 0.5917 0.064 Uiso 1 1 calc R . .
H25B H 0.1400 0.4230 0.6897 0.064 Uiso 1 1 calc R . .
C26 C 0.2448(7) 0.4110(6) 0.6727(9) 0.068(4) Uani 1 1 d . . .
H26A H 0.2596 0.3887 0.6297 0.082 Uiso 1 1 calc R . .
H26B H 0.2517 0.4605 0.6687 0.082 Uiso 1 1 calc R . .
C27 C 0.3007(7) 0.3877(6) 0.7589(8) 0.068(4) Uani 1 1 d . . .
H27A H 0.2909 0.4140 0.8026 0.081 Uiso 1 1 calc R . .
H27B H 0.3573 0.3958 0.7674 0.081 Uiso 1 1 calc R . .
C28 C 0.2887(6) 0.3131(7) 0.7698(9) 0.083(4) Uani 1 1 d . . .
H28A H 0.3242 0.2995 0.8292 0.099 Uiso 1 1 calc R . .
H28B H 0.3052 0.2868 0.7308 0.099 Uiso 1 1 calc R . .
C29 C 0.2001(6) 0.2957(6) 0.7512(8) 0.066(3) Uani 1 1 d . . .
H29A H 0.1850 0.3178 0.7941 0.080 Uiso 1 1 calc R . .
H29B H 0.1944 0.2461 0.7553 0.080 Uiso 1 1 calc R . .
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 1.995(11) . ?
Pd1 P1 2.354(2) 2_556 ?
Pd1 P1 2.354(2) . ?
Pd1 I1 2.6452(13) . ?
Fe1 C17 1.997(10) . ?
Fe1 C11 1.997(12) . ?
Fe1 C12 2.012(11) . ?
Fe1 C16 2.022(11) . ?
Fe1 C13 2.026(12) . ?
Fe1 C10 2.044(12) . ?
Fe1 C14 2.050(13) . ?
Fe1 C9 2.055(11) . ?
Fe1 C15 2.057(15) . ?
Fe1 C8 2.059(9) . ?
P1 C8 1.826(9) . ?
P1 C18 1.852(9) . ?
P1 C24 1.859(9) . ?
O1 C5 1.403(13) . ?
O1 C6 1.404(13) . ?
O2 C7 1.371(13) . ?
O2 C5 1.421(12) . ?
C1 C2 1.382(10) . ?
C1 C2 1.382(10) 2_556 ?
C2 F2 1.359(10) . ?
C2 C3 1.385(12) . ?
C3 C4 1.323(11) . ?
C3 F3 1.357(10) . ?
C4 C3 1.323(11) 2_556 ?
C4 F4 1.352(14) . ?
C5 C17 1.491(15) . ?
C6 C7 1.525(16) . ?
C8 C12 1.417(13) . ?
C8 C9 1.437(13) . ?
C9 C10 1.394(14) . ?
C10 C11 1.379(16) . ?
C11 C12 1.393(14) . ?
C13 C17 1.391(14) . ?
C13 C14 1.417(16) . ?
C14 C15 1.375(18) . ?
C15 C16 1.375(18) . ?
C16 C17 1.376(14) . ?
C18 C19 1.521(12) . ?
C18 C23 1.527(13) . ?
C19 C20 1.522(13) . ?
C20 C21 1.494(15) . ?
C21 C22 1.534(15) . ?
C22 C23 1.528(13) . ?
C24 C29 1.531(13) . ?
C24 C25 1.531(12) . ?
C25 C26 1.491(14) . ?
C26 C27 1.462(15) . ?
C27 C28 1.496(15) . ?
C28 C29 1.529(14) . ?
