#------------------------------------------------------------------------------
#$Date: 2018-08-19 15:04:51 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060994.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_4060994
loop_
_publ_author_name
'Scarel, Alessandro'
'Milani, Barbara'
'Zangrando, Ennio'
'Stener, Mauro'
'Furlan, Sara'
'Fronzoni, Giovanna'
'Mestroni, Giovanni'
'Gladiali, Serafino'
'Carfagna, Carla'
'Mosca, Luca'
_publ_section_title
;
 Palladium Complexes with 3-Alkyl-Substituted-1,10-Phenanthrolines:
 Effect of the Remote Alkyl Substituent on the CO/Olefin Copolymerization
 Reactions
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5593
_journal_page_last               5605
_journal_paper_doi               10.1021/om0493412
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[2(C15 H14 N2) Pd 2+] 2(P F6 1-)'
_chemical_formula_sum            'C30 H28 F12 N4 P2 Pd'
_chemical_formula_weight         840.90
_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                 101.63(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.674(2)
_cell_length_b                   14.796(2)
_cell_length_c                   16.422(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3254.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.716
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060994
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
Pd Pd 0.5000 0.53821(2) 0.7500 0.04402(16) Uani 1 2 d S . .
N1 N 0.4423(3) 0.4526(2) 0.6533(2) 0.0488(7) Uani 1 1 d . . .
N2 N 0.4750(2) 0.6282(2) 0.65512(19) 0.0466(6) Uani 1 1 d . . .
C3 C 0.3447(4) 0.3621(3) 0.5104(3) 0.0666(12) Uani 1 1 d . . .
H3 H 0.3145 0.3310 0.4628 0.080 Uiso 1 1 calc R . .
C2 C 0.3762(4) 0.3182(3) 0.5825(3) 0.0729(13) Uani 1 1 d . . .
H2 H 0.3654 0.2563 0.5852 0.087 Uiso 1 1 calc R . .
C1 C 0.4247(4) 0.3637(3) 0.6532(3) 0.0652(11) Uani 1 1 d . . .
H1 H 0.4457 0.3313 0.7021 0.078 Uiso 1 1 calc R . .
C10 C 0.5047(3) 0.7142(3) 0.6553(3) 0.0536(9) Uani 1 1 d . . .
H10 H 0.5446 0.7369 0.7036 0.064 Uiso 1 1 calc R . .
C8 C 0.4223(4) 0.7365(3) 0.5155(3) 0.0669(11) Uani 1 1 d . . .
H8 H 0.4011 0.7738 0.4697 0.080 Uiso 1 1 calc R . .
C11 C 0.3278(4) 0.5106(4) 0.4358(3) 0.0708(12) Uani 1 1 d . . .
H11 H 0.2956 0.4833 0.3866 0.085 Uiso 1 1 calc R . .
C12 C 0.3448(4) 0.6006(4) 0.4375(3) 0.0728(13) Uani 1 1 d . . .
H12 H 0.3226 0.6346 0.3897 0.087 Uiso 1 1 calc R . .
C4 C 0.3586(3) 0.4570(3) 0.5085(3) 0.0559(10) Uani 1 1 d . . .
C6 C 0.4254(3) 0.5929(3) 0.5830(2) 0.0475(8) Uani 1 1 d . . .
C5 C 0.4075(3) 0.4981(3) 0.5813(2) 0.0477(8) Uani 1 1 d . . .
C7 C 0.3961(3) 0.6445(3) 0.5111(3) 0.0584(10) Uani 1 1 d . . .
C9 C 0.4794(4) 0.7717(3) 0.5873(3) 0.0616(10) Uani 1 1 d . B .
C13 C 0.5125(5) 0.8694(3) 0.5949(4) 0.0796(15) Uani 1 1 d D . .
H13 H 0.5515 0.8725 0.6519 0.095 Uiso 1 1 calc R A 1
C14 C 0.4348(11) 0.9339(10) 0.596(2) 0.114(7) Uani 0.58(3) 1 d PD B 1
H14A H 0.3860 0.9085 0.6238 0.171 Uiso 0.58(3) 1 calc PR B 1
H14B H 0.4037 0.9492 0.5399 0.171 Uiso 0.58(3) 1 calc PR B 1
H14C H 0.4627 0.9874 0.6247 0.171 Uiso 0.58(3) 1 calc PR B 1
C15 C 0.5860(18) 0.8930(11) 0.5452(16) 0.102(6) Uani 0.58(3) 1 d PD B 1
H15A H 0.6421 0.8528 0.5584 0.153 Uiso 0.58(3) 1 calc PR B 1
H15B H 0.6080 0.9541 0.5572 0.153 Uiso 0.58(3) 1 calc PR B 1
H15C H 0.5562 0.8878 0.4872 0.153 Uiso 0.58(3) 1 calc PR B 1
C14A C 0.464(2) 0.9173(13) 0.655(2) 0.103(9) Uani 0.42(3) 1 d PD B 2
H14D H 0.4589 0.9804 0.6407 0.154 Uiso 0.42(3) 1 calc PR B 2
H14E H 0.5033 0.9100 0.7096 0.154 Uiso 0.42(3) 1 calc PR B 2
H14F H 0.3987 0.8928 0.6523 0.154 Uiso 0.42(3) 1 calc PR B 2
C15A C 0.6191(13) 0.8762(12) 0.600(3) 0.105(9) Uani 0.42(3) 1 d PD B 2
H15D H 0.6324 0.9200 0.5606 0.158 Uiso 0.42(3) 1 calc PR B 2
H15E H 0.6448 0.8185 0.5879 0.158 Uiso 0.42(3) 1 calc PR B 2
H15F H 0.6508 0.8946 0.6552 0.158 Uiso 0.42(3) 1 calc PR B 2
P P 0.19916(9) 0.65293(10) 0.72264(7) 0.0648(3) Uani 1 1 d . . .
F1 F 0.1488(9) 0.6129(4) 0.6413(4) 0.258(5) Uani 1 1 d . . .
F2 F 0.2828(5) 0.5809(5) 0.7425(4) 0.173(3) Uani 1 1 d . . .
F3 F 0.1402(5) 0.6081(6) 0.7768(5) 0.247(5) Uani 1 1 d . . .
F4 F 0.1255(4) 0.7336(4) 0.7028(3) 0.1407(19) Uani 1 1 d . . .
F5 F 0.2660(5) 0.7023(5) 0.6714(5) 0.192(3) Uani 1 1 d . . .
F6 F 0.2549(7) 0.6967(7) 0.8051(4) 0.226(4) 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
Pd N2 2.026(3) 6_657 ?
Pd N2 2.026(3) . ?
Pd N1 2.060(3) . ?
Pd N1 2.060(3) 6_657 ?
N1 C1 1.336(5) . ?
N1 C5 1.361(5) . ?
N2 C10 1.334(5) . ?
N2 C6 1.347(5) . ?
C3 C2 1.344(7) . ?
C3 C4 1.417(6) . ?
C2 C1 1.390(6) . ?
C10 C9 1.392(6) . ?
C8 C9 1.378(7) . ?
C8 C7 1.406(7) . ?
C11 C12 1.352(8) . ?
C11 C4 1.424(7) . ?
C12 C7 1.425(7) . ?
C4 C5 1.387(6) . ?
C6 C7 1.395(5) . ?
C6 C5 1.424(6) . ?
C9 C13 1.513(6) . ?
C13 C14 1.431(12) . ?
C13 C15A 1.445(15) . ?
C13 C15 1.459(12) . ?
C13 C14A 1.470(14) . ?
P F3 1.472(5) . ?
P F1 1.496(6) . ?
P F5 1.546(5) . ?
P F2 1.549(5) . ?
P F4 1.553(4) . ?
P F6 1.556(6) . ?
