#------------------------------------------------------------------------------
#$Date: 2018-08-19 14:59:38 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060997.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_4060997
loop_
_publ_author_name
'Ozerov, Oleg V.'
'Guo, Chengyun'
'Fan, Lei'
'Foxman, Bruce M.'
_publ_section_title
;
 Oxidative Addition of N--C and N--H Bonds to Zerovalent Nickel,
 Palladium, and Platinum
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5573
_journal_page_last               5580
_journal_paper_doi               10.1021/om0493513
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         ' C24 H35 F2 N1 P2 Pd1 '
_chemical_formula_sum            'C24 H35 F2 N P2 Pd'
_chemical_formula_weight         543.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.995(10)
_cell_angle_beta                 75.838(9)
_cell_angle_gamma                76.375(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1325(7)
_cell_length_b                   12.7390(13)
_cell_length_c                   13.4839(19)
_cell_measurement_temperature    294
_cell_volume                     1329.5(3)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.359
_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_formula_sum        ' C24 H35 F2 N1 P2 Pd1 '
_cod_database_code               4060997
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.62944(5) 0.44824(4) 0.72890(4) 0.0375 1.0000 Uani . . . . . .
P1 P 0.58765(17) 0.63978(13) 0.59520(12) 0.0387 1.0000 Uani . . . . . .
P2 P 0.70684(16) 0.27030(12) 0.87082(12) 0.0357 1.0000 Uani . . . . . .
C1 C 0.7803(6) 0.6345(5) 0.7276(5) 0.0366 1.0000 Uani . . . . . .
C2 C 0.6875(7) 0.7119(5) 0.6435(5) 0.0421 1.0000 Uani . . . . . .
C3 C 0.6697(8) 0.8359(5) 0.6041(6) 0.0533 1.0000 Uani . . . . . .
C4 C 0.7400(9) 0.8818(5) 0.6504(7) 0.0619 1.0000 Uani . . . . . .
C5 C 0.8254(8) 0.8106(6) 0.7353(7) 0.0593 1.0000 Uani . . . . . .
C6 C 0.8431(7) 0.6893(6) 0.7738(6) 0.0500 1.0000 Uani . . . . . .
C7 C 0.9053(6) 0.4274(5) 0.8237(5) 0.0364 1.0000 Uani . . . . . .
C8 C 0.8814(6) 0.3060(5) 0.8838(5) 0.0359 1.0000 Uani . . . . . .
C9 C 0.9939(7) 0.2173(5) 0.9416(5) 0.0457 1.0000 Uani . . . . . .
C10 C 1.1277(7) 0.2488(6) 0.9390(6) 0.0557 1.0000 Uani . . . . . .
C11 C 1.1582(7) 0.3635(6) 0.8781(6) 0.0552 1.0000 Uani . . . . . .
C12 C 1.0477(7) 0.4526(5) 0.8208(5) 0.0455 1.0000 Uani . . . . . .
C13 C 0.6770(7) 0.6686(6) 0.4477(6) 0.0507 1.0000 Uani . . . . . .
C14 C 0.6774(9) 0.7994(7) 0.3631(6) 0.0712 1.0000 Uani . . . . . .
C15 C 0.8392(9) 0.6005(8) 0.4517(7) 0.0696 1.0000 Uani . . . . . .
C16 C 0.3938(7) 0.7210(5) 0.5870(5) 0.0499 1.0000 Uani . . . . . .
C17 C 0.3162(8) 0.7145(8) 0.7021(7) 0.0718 1.0000 Uani . . . . . .
C18 C 0.3027(8) 0.6692(7) 0.5433(6) 0.0670 1.0000 Uani . . . . . .
C19 C 0.7594(7) 0.1348(5) 0.8484(5) 0.0465 1.0000 Uani . . . . . .
C20 C 0.8829(9) 0.1513(7) 0.7461(7) 0.0712 1.0000 Uani . . . . . .
C21 C 0.6171(9) 0.1007(6) 0.8368(7) 0.0645 1.0000 Uani . . . . . .
C22 C 0.5826(7) 0.2308(6) 1.0101(5) 0.0501 1.0000 Uani . . . . . .
C23 C 0.6487(9) 0.1227(7) 1.1110(6) 0.0687 1.0000 Uani . . . . . .
C24 C 0.5354(9) 0.3421(7) 1.0309(6) 0.0713 1.0000 Uani . . . . . .
N1 N 0.7913(5) 0.5116(4) 0.7648(4) 0.0392 1.0000 Uani . . . . . .
F1 F 0.7237(7) 1.0043(3) 0.6105(5) 0.1025 1.0000 Uani . . . . . .
F2 F 1.2365(5) 0.1608(4) 0.9957(5) 0.0897 1.0000 Uani . . . . . .
H31 H 0.6097 0.8876 0.5461 0.0669 1.0000 Uiso . . . . . .
H51 H 0.8715 0.8451 0.7668 0.0831 1.0000 Uiso . . . . . .
H61 H 0.9001 0.6398 0.8342 0.0660 1.0000 Uiso . . . . . .
H91 H 0.9771 0.1358 0.9824 0.0524 1.0000 Uiso . . . . . .
H121 H 1.0693 0.5329 0.7785 0.0534 1.0000 Uiso . . . . . .
H111 H 1.2544 0.3826 0.8747 0.0696 1.0000 Uiso . . . . . .
H131 H 0.6158 0.6408 0.4197 0.0667 1.0000 Uiso . . . . . .
H141 H 0.5757 0.8398 0.3621 0.0786 1.0000 Uiso . . . . . .
H142 H 0.7361 0.8355 0.3847 0.0786 1.0000 Uiso . . . . . .
H143 H 0.7206 0.8048 0.2895 0.0786 1.0000 Uiso . . . . . .
H151 H 0.8362 0.5188 0.5052 0.0892 1.0000 Uiso . . . . . .
H152 H 0.8988 0.6355 0.4737 0.0892 1.0000 Uiso . . . . . .
H153 H 0.8833 0.6048 0.3785 0.0892 1.0000 Uiso . . . . . .
H161 H 0.3987 0.8030 0.5354 0.0588 1.0000 Uiso . . . . . .
H171 H 0.3743 0.7470 0.7279 0.0991 1.0000 Uiso . . . . . .
H172 H 0.2170 0.7594 0.6960 0.0991 1.0000 Uiso . . . . . .
H173 H 0.3085 0.6331 0.7548 0.0991 1.0000 Uiso . . . . . .
H181 H 0.3532 0.6740 0.4710 0.0854 1.0000 Uiso . . . . . .
H182 H 0.2035 0.7139 0.5364 0.0854 1.0000 Uiso . . . . . .
H183 H 0.2950 0.5876 0.5952 0.0854 1.0000 Uiso . . . . . .
H191 H 0.8007 0.0709 0.9123 0.0589 1.0000 Uiso . . . . . .
H201 H 0.9694 0.1724 0.7562 0.0977 1.0000 Uiso . . . . . .
H202 H 0.9111 0.0785 0.7384 0.0977 1.0000 Uiso . . . . . .
H203 H 0.8456 0.2134 0.6796 0.0977 1.0000 Uiso . . . . . .
H211 H 0.5424 0.0911 0.9023 0.0889 1.0000 Uiso . . . . . .
H212 H 0.6429 0.0274 0.8299 0.0889 1.0000 Uiso . . . . . .
H213 H 0.5775 0.1623 0.7711 0.0889 1.0000 Uiso . . . . . .
H221 H 0.4964 0.2042 1.0060 0.0647 1.0000 Uiso . . . . . .
H231 H 0.6769 0.0549 1.0950 0.0829 1.0000 Uiso . . . . . .
H232 H 0.7361 0.1411 1.1229 0.0829 1.0000 Uiso . . . . . .
H233 H 0.5741 0.1053 1.1775 0.0829 1.0000 Uiso . . . . . .
H241 H 0.4952 0.4069 0.9670 0.0884 1.0000 Uiso . . . . . .
H242 H 0.6217 0.3625 1.0421 0.0884 1.0000 Uiso . . . . . .
H243 H 0.4598 0.3267 1.0967 0.0884 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . P1 . 2.2619(15) yes
Pd1 . P2 . 2.2658(15) yes
Pd1 . N1 . 2.086(4) yes
P1 . C2 . 1.829(6) yes
P1 . C13 . 1.848(7) yes
P1 . C16 . 1.828(6) yes
P2 . C8 . 1.825(5) yes
P2 . C19 . 1.825(6) yes
P2 . C22 . 1.846(7) yes
C1 . C2 . 1.416(8) yes
C1 . C6 . 1.406(8) yes
C1 . N1 . 1.387(7) yes
C2 . C3 . 1.392(8) yes
C3 . C4 . 1.363(9) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.367(10) yes
C4 . F1 . 1.373(7) yes
C5 . C6 . 1.361(9) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.412(8) yes
C7 . C12 . 1.399(8) yes
C7 . N1 . 1.394(7) yes
C8 . C9 . 1.400(7) yes
C9 . C10 . 1.361(8) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.357(9) yes
C10 . F2 . 1.367(7) yes
C11 . C12 . 1.386(8) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.514(10) yes
C13 . C15 . 1.529(10) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.513(10) yes
C16 . C18 . 1.529(10) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.515(10) yes
C19 . C21 . 1.527(9) yes
C19 . H191 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . C23 . 1.537(9) yes
C22 . C24 . 1.517(10) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
