#------------------------------------------------------------------------------
#$Date: 2018-08-18 15:01:44 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060946.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_4060946
loop_
_publ_author_name
'Albéniz, Ana C.'
'Espinet, Pablo'
'Pérez-Mateo, Alberto'
'Nova, Ainara'
'Ujaque, Gregori'
_publ_section_title
;
 Formation of a Vinyliminium Palladium Complex by C--C Coupling in
 Vinylcarbene Palladium Aryl Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1293
_journal_page_last               1297
_journal_paper_doi               10.1021/om051028s
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C19 H17 B F9 N'
_chemical_formula_weight         441.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.959(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4482(14)
_cell_length_b                   9.7122(11)
_cell_length_c                   18.454(2)
_cell_measurement_temperature    302(2)
_cell_volume                     2007.3(4)
_diffrn_ambient_temperature      302(2)
_exptl_crystal_density_diffrn    1.460
_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      'P 21/c'
_cod_database_code               4060946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.6933(4) 1.1143(4) 0.0612(2) 0.0502(12) Uani 1 1 d . . .
C1 C 0.7052(5) 1.0178(6) 0.1113(3) 0.0460(15) Uani 1 1 d . . .
C2 C 0.7709(5) 0.8944(6) 0.1072(3) 0.0564(17) Uani 1 1 d . . .
H2 H 0.8023 0.8791 0.0653 0.068 Uiso 1 1 calc R . .
C3 C 0.7895(5) 0.7993(5) 0.1612(3) 0.0527(16) Uani 1 1 d . . .
H3 H 0.7536 0.8155 0.2012 0.063 Uiso 1 1 calc R . .
C4 C 0.7543(6) 1.1055(6) -0.0022(3) 0.0669(19) Uani 1 1 d . . .
H4A H 0.7162 1.1679 -0.0410 0.080 Uiso 1 1 calc R . .
H4B H 0.7467 1.0128 -0.0221 0.080 Uiso 1 1 calc R . .
C5 C 0.8847(6) 1.1419(7) 0.0212(4) 0.093(2) Uani 1 1 d . . .
H5A H 0.8923 1.2357 0.0379 0.139 Uiso 1 1 calc R . .
H5B H 0.9229 1.1309 -0.0201 0.139 Uiso 1 1 calc R . .
H5C H 0.9219 1.0822 0.0608 0.139 Uiso 1 1 calc R . .
C6 C 0.6149(6) 1.2366(7) 0.0600(4) 0.080(2) Uani 1 1 d . . .
H6A H 0.5540 1.2344 0.0148 0.096 Uiso 1 1 calc R . .
H6B H 0.5748 1.2299 0.1013 0.096 Uiso 1 1 calc R . .
C7 C 0.6746(8) 1.3656(7) 0.0642(4) 0.114(3) Uani 1 1 d . . .
H7A H 0.7350 1.3694 0.1088 0.171 Uiso 1 1 calc R . .
H7B H 0.6181 1.4385 0.0645 0.171 Uiso 1 1 calc R . .
H7C H 0.7109 1.3760 0.0221 0.171 Uiso 1 1 calc R . .
C11 C 0.6523(5) 1.0406(5) 0.1776(3) 0.0439(14) Uani 1 1 d . . .
C12 C 0.5459(6) 0.9820(6) 0.1850(4) 0.0596(17) Uani 1 1 d . . .
C13 C 0.5003(7) 1.0026(7) 0.2483(5) 0.078(2) Uani 1 1 d . . .
C14 C 0.5645(8) 1.0789(7) 0.3046(4) 0.077(2) Uani 1 1 d . . .
C15 C 0.6676(8) 1.1364(6) 0.2988(4) 0.072(2) Uani 1 1 d . . .
C16 C 0.7114(6) 1.1170(6) 0.2361(3) 0.0532(16) Uani 1 1 d . . .
F12 F 0.4849(3) 0.9045(4) 0.1297(2) 0.0930(13) Uani 1 1 d . . .
F13 F 0.3971(4) 0.9424(4) 0.2531(3) 0.1245(17) Uani 1 1 d . . .
F14 F 0.5195(5) 1.0971(4) 0.3655(2) 0.1298(19) Uani 1 1 d . . .
F15 F 0.7309(4) 1.2092(4) 0.3549(2) 0.1083(16) Uani 1 1 d . . .
F16 F 0.8163(3) 1.1759(3) 0.23122(18) 0.0758(11) Uani 1 1 d . . .
C21 C 0.8589(5) 0.6750(5) 0.1640(3) 0.0525(16) Uani 1 1 d . . .
C22 C 0.8717(6) 0.5911(6) 0.2264(3) 0.0617(17) Uani 1 1 d . . .
H22 H 0.8344 0.6151 0.2649 0.074 Uiso 1 1 calc R . .
C23 C 0.9396(6) 0.4720(7) 0.2315(4) 0.074(2) Uani 1 1 d . . .
H23 H 0.9460 0.4147 0.2725 0.089 Uiso 1 1 calc R . .
C24 C 0.9974(7) 0.4390(7) 0.1758(4) 0.083(2) Uani 1 1 d . . .
H24 H 1.0438 0.3597 0.1799 0.099 Uiso 1 1 calc R . .
C25 C 0.9880(6) 0.5202(7) 0.1147(4) 0.084(2) Uani 1 1 d . . .
H25 H 1.0282 0.4968 0.0775 0.101 Uiso 1 1 calc R . .
C26 C 0.9184(6) 0.6371(6) 0.1084(4) 0.0681(19) Uani 1 1 d . . .
H26 H 0.9109 0.6917 0.0663 0.082 Uiso 1 1 calc R . .
B1 B 0.2814(11) 0.2658(12) 0.1047(7) 0.087(3) Uani 1 1 d . . .
F2 F 0.1753(5) 0.2011(6) 0.0798(3) 0.166(2) Uani 1 1 d . A .
F1A F 0.323(3) 0.369(3) 0.0711(14) 0.168(13) Uani 0.39(3) 1 d P A 1
F3A F 0.353(3) 0.178(3) 0.114(3) 0.234(17) Uani 0.39(3) 1 d P A 1
F4A F 0.341(3) 0.254(2) 0.1710(12) 0.156(13) Uani 0.39(3) 1 d P A 1
F1B F 0.2493(19) 0.3935(18) 0.0838(11) 0.157(7) Uani 0.61(3) 1 d P A 2
F3B F 0.3505(13) 0.199(2) 0.0673(11) 0.166(9) Uani 0.61(3) 1 d P A 2
F4B F 0.283(2) 0.297(2) 0.1765(9) 0.184(10) Uani 0.61(3) 1 d P A 2
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
N1 C1 1.304(6) . ?
N1 C4 1.483(6) . ?
N1 C6 1.487(7) . ?
C1 C2 1.425(7) . ?
C1 C11 1.491(7) . ?
C2 C3 1.343(7) . ?
C3 C21 1.440(7) . ?
C4 C5 1.508(8) . ?
C6 C7 1.421(8) . ?
C11 C16 1.367(7) . ?
C11 C12 1.376(7) . ?
C12 F12 1.342(6) . ?
C12 C13 1.389(8) . ?
C13 F13 1.338(7) . ?
C13 C14 1.361(9) . ?
C14 C15 1.330(9) . ?
C14 F14 1.342(7) . ?
C15 F15 1.336(7) . ?
C15 C16 1.367(8) . ?
C16 F16 1.349(6) . ?
C21 C22 1.393(7) . ?
C21 C26 1.394(7) . ?
C22 C23 1.386(8) . ?
C23 C24 1.370(8) . ?
C24 C25 1.362(8) . ?
C25 C26 1.379(8) . ?
B1 F3A 1.17(2) . ?
B1 F4A 1.27(2) . ?
B1 F1A 1.32(2) . ?
B1 F3B 1.322(17) . ?
B1 F1B 1.328(19) . ?
B1 F4B 1.356(19) . ?
B1 F2 1.361(11) . ?
F3A F4A 1.31(6) . ?
