#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:25:28 +0100 (lun 21 de mar de 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021031.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_4021031
loop_
_publ_author_name
'Dachun Liu'
'Gregory M. Ferrence'
'Timothy D. Lash'
_publ_section_title
;
 Oxybenziporphyrins, Oxypyriporphyrins, Benzocarbaporphyrins,
 and Their 23-Oxa and 23-Thia Analogues:
 Synthesis, Spectroscopic Characterization, Metalation, and Structural
 Characterization of a Palladium(II) Organometallic Derivative
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6079
_journal_page_last               6093
_journal_paper_doi               10.1021/jo040180l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C31 H26 N2 O1 Pd1'
_chemical_formula_sum            'C31 H26 N2 O Pd'
_chemical_formula_weight         548.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.939(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7507(12)
_cell_length_b                   16.638(2)
_cell_length_c                   14.9555(19)
_cell_measurement_temperature    193(2)
_cell_volume                     2294.9(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.589
_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/n'
_cod_database_code               4021031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.6695(7) -0.0440(4) 0.2773(5) 0.0190(16) Uani 1 1 d . . .
C2 C 0.7010(8) -0.0242(4) 0.1898(6) 0.0250(18) Uani 1 1 d . . .
C2A C 0.6477(8) -0.0523(4) 0.0988(6) 0.0312(19) Uani 1 1 d . . .
H2A H 0.5769 -0.0938 0.0831 0.037 Uiso 1 1 calc R . .
C2B C 0.6977(9) -0.0199(4) 0.0303(6) 0.038(2) Uani 1 1 d . . .
H2B H 0.6608 -0.0394 -0.0328 0.046 Uiso 1 1 calc R . .
C3 C 0.8051(7) 0.0372(4) 0.2121(5) 0.0213(17) Uani 1 1 d . . .
C3A C 0.8544(9) 0.0691(4) 0.1432(6) 0.0334(19) Uani 1 1 d . . .
H3A H 0.9249 0.1107 0.1584 0.04 Uiso 1 1 calc R . .
C3B C 0.8007(9) 0.0404(4) 0.0521(6) 0.0337(19) Uani 1 1 d . . .
H3B H 0.8345 0.0621 0.0043 0.04 Uiso 1 1 calc R . .
C4 C 0.8410(7) 0.0558(4) 0.3141(5) 0.0188(16) Uani 1 1 d . . .
C5 C 0.9378(7) 0.1129(4) 0.3630(5) 0.0219(17) Uani 1 1 d . . .
H5 H 0.9868 0.143 0.3286 0.026 Uiso 1 1 calc R . .
C6 C 0.9704(8) 0.1307(4) 0.4584(5) 0.0223(18) Uani 1 1 d . . .
C7 C 1.0675(7) 0.1913(4) 0.5111(6) 0.0229(18) Uani 1 1 d . . .
C7A C 1.1546(8) 0.2467(4) 0.4704(5) 0.0293(19) Uani 1 1 d . . .
H7A1 H 1.1344 0.2343 0.4032 0.044 Uiso 1 1 calc R . .
H7A2 H 1.2582 0.2391 0.5042 0.044 Uiso 1 1 calc R . .
H7A3 H 1.1278 0.3025 0.4772 0.044 Uiso 1 1 calc R . .
C8 C 1.0650(7) 0.1883(4) 0.6007(6) 0.0207(17) Uani 1 1 d . . .
C8A C 1.1449(8) 0.2409(4) 0.6826(5) 0.0291(18) Uani 1 1 d . . .
H8A1 H 1.2345 0.2614 0.6731 0.035 Uiso 1 1 calc R . .
H8A2 H 1.1733 0.2088 0.7415 0.035 Uiso 1 1 calc R . .
C8B C 1.0505(8) 0.3120(4) 0.6926(6) 0.040(2) Uani 1 1 d . . .
H8B1 H 1.1051 0.3454 0.7463 0.061 Uiso 1 1 calc R . .
H8B2 H 0.9627 0.2917 0.7033 0.061 Uiso 1 1 calc R . .
H8B3 H 1.0234 0.3442 0.6346 0.061 Uiso 1 1 calc R . .
C9 C 0.9647(8) 0.1245(4) 0.6032(6) 0.0209(17) Uani 1 1 d . . .
C10 C 0.9365(8) 0.1037(4) 0.6852(5) 0.0222(18) Uani 1 1 d . . .
H10 H 0.9896 0.1336 0.7396 0.027 Uiso 1 1 calc R . .
C11 C 0.8444(8) 0.0470(4) 0.7012(6) 0.0249(18) Uani 1 1 d . . .
C12 C 0.8160(8) 0.0241(4) 0.7835(6) 0.0295(19) Uani 1 1 d . . .
H12 H 0.8616 0.0452 0.845 0.035 Uiso 1 1 calc R . .
C13 C 0.7124(8) -0.0333(4) 0.7601(6) 0.032(2) Uani 1 1 d . . .
H13 H 0.6716 -0.0585 0.8027 0.038 Uiso 1 1 calc R . .
C14 C 0.6746(8) -0.0500(4) 0.6640(6) 0.0242(18) Uani 1 1 d . . .
C15 C 0.5791(7) -0.1028(4) 0.6061(5) 0.0224(17) Uani 1 1 d . . .
H15 H 0.5269 -0.1339 0.6374 0.027 Uiso 1 1 calc R . .
C16 C 0.5437(7) -0.1196(4) 0.5106(6) 0.0216(18) Uani 1 1 d . . .
C17 C 0.4392(8) -0.1811(4) 0.4629(6) 0.0237(18) Uani 1 1 d . . .
C17A C 0.3608(8) -0.2347(4) 0.5094(5) 0.0237(17) Uani 1 1 d . . .
H17A H 0.2692 -0.2525 0.4619 0.028 Uiso 1 1 calc R . .
H17B H 0.3356 -0.2038 0.5585 0.028 Uiso 1 1 calc R . .
C17B C 0.4483(9) -0.3082(4) 0.5548(6) 0.047(2) Uani 1 1 d . . .
H17C H 0.3918 -0.3409 0.5847 0.07 Uiso 1 1 calc R . .
H17D H 0.5386 -0.2911 0.6027 0.07 Uiso 1 1 calc R . .
H17E H 0.4709 -0.34 0.5062 0.07 Uiso 1 1 calc R . .
C18 C 0.4383(7) -0.1819(4) 0.3731(6) 0.0219(17) Uani 1 1 d . . .
C18A C 0.3528(8) -0.2347(4) 0.2939(6) 0.0320(19) Uani 1 1 d . . .
H18A H 0.3756 -0.2213 0.2365 0.048 Uiso 1 1 calc R . .
H18B H 0.249 -0.2265 0.2827 0.048 Uiso 1 1 calc R . .
H18C H 0.3776 -0.2911 0.3105 0.048 Uiso 1 1 calc R . .
C19 C 0.5395(8) -0.1214(4) 0.3633(6) 0.0220(18) Uani 1 1 d . . .
C20 C 0.5707(8) -0.1017(4) 0.2827(6) 0.0261(18) Uani 1 1 d . . .
H20 H 0.5204 -0.13 0.2264 0.031 Uiso 1 1 calc R . .
C21 C 0.7546(6) 0.0058(4) 0.3512(4) 0.0200(14) Uani 1 1 d . . .
N22 N 0.9060(6) 0.0914(3) 0.5151(4) 0.0186(14) Uani 1 1 d . . .
N24 N 0.6030(6) -0.0839(3) 0.4495(4) 0.0210(14) Uani 1 1 d . . .
O23 O 0.7583(4) 0.0009(3) 0.6271(3) 0.0224(9) Uani 1 1 d . . .
Pd Pd 0.75507(5) 0.00360(3) 0.48017(4) 0.01874(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
C1 C20 1.381(9) . ?
C1 C21 1.415(9) . ?
C1 C2 1.475(9) . ?
C2 C2A 1.373(10) . ?
C2 C3 1.401(9) . ?
C2A C2B 1.379(9) . ?
C2B C3B 1.383(10) . ?
C3 C3A 1.377(9) . ?
C3 C4 1.484(9) . ?
C3A C3B 1.376(11) . ?
C4 C5 1.372(9) . ?
C4 C21 1.419(8) . ?
C5 C6 1.389(9) . ?
C6 N22 1.373(8) . ?
C6 C7 1.432(9) . ?
C7 C8 1.349(9) . ?
C7 C7A 1.510(9) . ?
C8 C9 1.451(9) . ?
C8 C8A 1.501(10) . ?
C8A C8B 1.536(9) . ?
C9 N22 1.371(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.376(9) . ?
C11 O23 1.384(8) . ?
C11 C12 1.400(9) . ?
C12 C13 1.352(9) . ?
C13 C14 1.391(10) . ?
C14 C15 1.366(9) . ?
C14 O23 1.406(8) . ?
C15 C16 1.385(10) . ?
C16 N24 1.366(8) . ?
C16 C17 1.456(9) . ?
C17 C18 1.340(9) . ?
C17 C17A 1.486(9) . ?
C17A C17B 1.519(9) . ?
C18 C19 1.450(9) . ?
C18 C18A 1.494(10) . ?
C19 C20 1.376(9) . ?
C19 N24 1.384(9) . ?
C21 Pd 1.927(6) . ?
N22 Pd 2.018(5) . ?
N24 Pd 2.022(6) . ?
O23 Pd 2.188(4) . ?
