#------------------------------------------------------------------------------
#$Date: 2018-08-17 13:25:57 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063136.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_4063136
loop_
_publ_author_name
'Weng, Zhiqiang'
'Teo, Shihui'
'Koh, Lip Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Crystallographic Characterization of a Palladium(II) Metallamacrocycle
 Supported by an Amino-Functionalized Ferrocene and Its Use as an Efficient
 Suzuki-Coupling Catalyst
;
_journal_coden_ASTM              ORGND7
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3603
_journal_page_last               3609
_journal_paper_doi               10.1021/om049911y
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C18 H30 F12 Fe N2 P2'
_chemical_formula_weight         620.23
_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                 112.638(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.228(5)
_cell_length_b                   6.0861(10)
_cell_length_c                   14.356(2)
_cell_measurement_temperature    223(2)
_cell_volume                     2356.8(7)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.748
_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               4063136
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
Fe1 Fe 0.7500 0.7500 0.5000 0.0212(3) Uani 1 2 d S . .
N13 N 0.59253(16) 0.9234(8) 0.1854(3) 0.0319(10) Uani 1 1 d . . .
H13 H 0.5929 0.8675 0.1286 0.050 Uiso 1 1 d . . .
C1 C 0.72649(18) 0.5422(9) 0.3793(4) 0.0281(11) Uani 1 1 d . . .
H1A H 0.6971 0.4449 0.3597 0.034 Uiso 1 1 calc R . .
C2 C 0.7756(2) 0.4853(10) 0.4456(4) 0.0340(12) Uani 1 1 d . . .
H2A H 0.7865 0.3424 0.4800 0.041 Uiso 1 1 calc R . .
C3 C 0.80590(19) 0.6709(10) 0.4527(4) 0.0334(12) Uani 1 1 d . . .
H3A H 0.8419 0.6817 0.4934 0.040 Uiso 1 1 calc R . .
C4 C 0.77556(19) 0.8381(10) 0.3911(4) 0.0322(12) Uani 1 1 d . . .
H4A H 0.7869 0.9869 0.3820 0.039 Uiso 1 1 calc R . .
C5 C 0.72685(18) 0.7602(9) 0.3453(4) 0.0290(11) Uani 1 1 d . . .
C11 C 0.68478(19) 0.8871(9) 0.2682(4) 0.0327(12) Uani 1 1 d . . .
H11A H 0.6933 1.0436 0.2745 0.039 Uiso 1 1 calc R . .
H11B H 0.6812 0.8397 0.2005 0.039 Uiso 1 1 calc R . .
C12 C 0.63594(19) 0.8576(10) 0.2790(4) 0.0342(12) Uani 1 1 d . . .
H12A H 0.6323 0.7032 0.2942 0.041 Uiso 1 1 calc R . .
H12B H 0.6359 0.9462 0.3359 0.041 Uiso 1 1 calc R . .
C14 C 0.5928(2) 1.1619(11) 0.1602(5) 0.0449(15) Uani 1 1 d . . .
H14A H 0.5644 1.1941 0.0988 0.067 Uiso 1 1 calc R . .
H14B H 0.6230 1.1959 0.1502 0.067 Uiso 1 1 calc R . .
H14C H 0.5912 1.2501 0.2151 0.067 Uiso 1 1 calc R . .
C15 C 0.5449(2) 0.8628(12) 0.1932(5) 0.0493(16) Uani 1 1 d . . .
H15A H 0.5451 0.7076 0.2086 0.074 Uiso 1 1 calc R . .
H15B H 0.5177 0.8935 0.1296 0.074 Uiso 1 1 calc R . .
H15C H 0.5407 0.9480 0.2465 0.074 Uiso 1 1 calc R . .
P1 P 0.57750(5) 0.3653(2) 0.44185(10) 0.0306(4) Uani 1 1 d . . .
F1 F 0.54229(18) 0.3235(9) 0.3297(3) 0.0811(15) Uani 1 1 d . . .
F2 F 0.62333(16) 0.3742(9) 0.4093(4) 0.0826(15) Uani 1 1 d . . .
F3 F 0.61455(16) 0.4033(7) 0.5571(3) 0.0681(13) Uani 1 1 d . . .
F4 F 0.53357(17) 0.3502(11) 0.4778(5) 0.0987(19) Uani 1 1 d . . .
F5 F 0.58559(18) 0.1088(7) 0.4616(4) 0.0741(14) Uani 1 1 d . . .
F6 F 0.57179(19) 0.6219(6) 0.4274(3) 0.0749(15) Uani 1 1 d . . .
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
Fe1 C1 2.039(5) . ?
Fe1 C1 2.039(5) 7_666 ?
Fe1 C4 2.047(5) . ?
Fe1 C4 2.047(5) 7_666 ?
Fe1 C3 2.054(5) . ?
Fe1 C3 2.054(5) 7_666 ?
Fe1 C2 2.054(5) . ?
Fe1 C2 2.054(5) 7_666 ?
Fe1 C5 2.058(5) . ?
Fe1 C5 2.058(5) 7_666 ?
N13 C15 1.486(7) . ?
N13 C14 1.497(8) . ?
N13 C12 1.504(6) . ?
C1 C5 1.415(8) . ?
C1 C2 1.427(7) . ?
C2 C3 1.414(8) . ?
C3 C4 1.415(8) . ?
C4 C5 1.401(7) . ?
C5 C11 1.512(7) . ?
C11 C12 1.505(7) . ?
P1 F4 1.560(4) . ?
P1 F1 1.562(4) . ?
P1 F6 1.576(4) . ?
P1 F2 1.580(4) . ?
P1 F5 1.588(4) . ?
P1 F3 1.608(4) . ?
