#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/88/2008879.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_2008879
loop_
_publ_author_name
'Hubin, Timothy J.'
'Alcock, Nathaniel W.'
'Busch, Daryle H.'
_publ_section_title
;
The square-pyramidal Pd^II^ complex of a cross-bridged
tetra-azamacrocycle
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1404
_journal_page_last               1406
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[PdCl(C14 H30 N4 )]Cl , 2H2 0'
_chemical_formula_sum            'C14 H34 Cl2 N4 O2 Pd'
_chemical_formula_weight         467.75
_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                 102.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7207(13)
_cell_length_b                   7.7934(3)
_cell_length_c                   17.2154(7)
_cell_measurement_temperature    188(2)
_cell_volume                     3894.6(3)
_diffrn_ambient_temperature      188(2)
_exptl_crystal_density_diffrn    1.593
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008879
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.02498(15) 0.02200(15) 0.01711(14) -0.00016(12) 0.00146(10) -0.00108(12)
Cl1 0.0344(6) 0.0434(6) 0.0474(6) -0.0109(5) 0.0078(5) -0.0053(5)
Cl2 0.0486(7) 0.0306(5) 0.0447(6) -0.0044(4) 0.0179(5) 0.0026(4)
O3 0.044(2) 0.0269(19) 0.037(2) 0.000 0.0065(18) 0.000
O4 0.061(3) 0.031(2) 0.070(3) 0.000 0.022(2) 0.000
O5 0.052(2) 0.065(2) 0.0301(17) 0.0093(16) -0.0022(14) 0.0059(15)
N1 0.0237(17) 0.0288(16) 0.0212(16) 0.0041(13) -0.0002(12) -0.0040(13)
C2 0.037(2) 0.039(2) 0.032(2) -0.0031(18) 0.0172(18) -0.0073(18)
C3 0.042(3) 0.036(2) 0.020(2) -0.0029(19) 0.0089(17) -0.0003(17)
N4 0.0331(19) 0.0266(16) 0.0169(16) 0.0019(13) -0.0013(13) -0.0010(12)
C5 0.039(2) 0.036(2) 0.029(2) 0.0020(19) -0.0078(17) 0.0068(18)
C6 0.038(2) 0.029(2) 0.036(2) 0.0073(17) -0.0051(18) 0.0069(18)
C7 0.036(2) 0.026(2) 0.045(3) 0.0083(17) 0.0059(19) -0.0025(18)
N8 0.0326(19) 0.0216(15) 0.0238(16) 0.0010(13) 0.0075(13) 0.0014(13)
C9 0.057(3) 0.028(2) 0.032(2) 0.0064(19) 0.020(2) -0.0041(17)
C10 0.059(3) 0.032(2) 0.018(2) 0.001(2) 0.0101(19) -0.0054(16)
N11 0.044(2) 0.0241(16) 0.0179(16) 0.0017(14) 0.0063(14) 0.0019(12)
C12 0.064(3) 0.033(2) 0.023(2) 0.016(2) -0.002(2) 0.0036(18)
C13 0.054(3) 0.044(3) 0.033(3) 0.020(2) -0.012(2) -0.003(2)
C14 0.038(3) 0.038(2) 0.039(3) 0.0116(19) -0.0052(19) -0.0073(19)
C15 0.031(2) 0.031(2) 0.031(2) -0.0083(17) 0.0024(17) -0.0081(17)
C16 0.042(2) 0.0210(18) 0.023(2) -0.0052(16) 0.0004(16) -0.0029(15)
C17 0.053(3) 0.034(2) 0.021(2) 0.0010(19) -0.0013(18) -0.0084(17)
C18 0.074(4) 0.037(2) 0.039(3) -0.007(2) 0.022(2) 0.006(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 0.149785(9) 0.76690(3) 0.074625(15) 0.02182(9) Uani d . 1 . Pd
Cl1 0.22391(4) 0.88515(13) 0.10093(6) 0.0419(3) Uani d . 1 . Cl
Cl2 0.07181(4) 0.17421(12) 0.19694(6) 0.0401(3) Uani d . 1 . Cl
O3 0.0000 0.9380(4) 0.2500 0.0363(9) Uani d S 1 . O
O4 0.0000 0.4105(5) 0.2500 0.0530(12) Uani d S 1 . O
O5 0.04677(10) 0.6742(4) 0.34822(16) 0.0507(8) Uani d . 1 . O
N1 0.08064(10) 0.6920(4) 0.06635(17) 0.0253(7) Uani d . 1 . N
C2 0.07598(14) 0.7027(5) 0.1516(2) 0.0344(9) Uani d . 1 . C
H2A 0.0756 0.8244 0.1679 0.041 Uiso calc R 1 . H
H2B 0.0466 0.6491 0.1572 0.041 Uiso calc R 1 . H
C3 0.11567(13) 0.6118(5) 0.2039(2) 0.0326(9) Uani d . 1 . C
H3A 0.1134 0.6220 0.2603 0.039 Uiso calc R 1 . H
H3B 0.1150 0.4884 0.1899 0.039 Uiso calc R 1 . H
N4 0.15940(11) 0.6903(4) 0.19263(17) 0.0265(7) Uani d . 1 . N
C5 0.19811(14) 0.5646(5) 0.2152(2) 0.0371(10) Uani d . 1 . C
H5A 0.2033 0.5456 0.2733 0.045 Uiso calc R 1 . H
H5B 0.2263 0.6190 0.2046 0.045 Uiso calc R 1 . H
C6 0.19290(14) 0.3896(5) 0.1748(2) 0.0361(10) Uani d . 1 . C
H6A 0.2178 0.3147 0.2040 0.043 Uiso calc R 1 . H
H6B 0.1633 0.3397 0.1814 0.043 Uiso calc R 1 . H
C7 0.19395(14) 0.3808(5) 0.0871(2) 0.0364(10) Uani d . 1 . C
H7A 0.2227 0.4353 0.0790 0.044 Uiso calc R 1 . H
H7B 0.1947 0.2588 0.0713 0.044 Uiso calc R 1 . H
N8 0.15439(10) 0.4652(4) 0.03486(17) 0.0258(7) Uani d . 1 . N
C9 0.16265(15) 0.4978(5) -0.0449(2) 0.0376(10) Uani d . 1 . C
H9A 0.1582 0.3899 -0.0760 0.045 Uiso calc R 1 . H
H9B 0.1950 0.5349 -0.0403 0.045 Uiso calc R 1 . H
C10 0.13058(15) 0.6347(5) -0.0890(2) 0.0361(10) Uani d . 1 . C
H10A 0.1358 0.6457 -0.1436 0.043 Uiso calc R 1 . H
H10B 0.0983 0.5979 -0.0930 0.043 Uiso calc R 1 . H
N11 0.13749(11) 0.8070(4) -0.04880(17) 0.0288(7) Uani d . 1 . N
C12 0.09649(15) 0.9184(5) -0.0771(2) 0.0417(11) Uani d . 1 . C
H12A 0.0934 0.9384 -0.1348 0.050 Uiso calc R 1 . H
H12B 0.1024 1.0310 -0.0502 0.050 Uiso calc R 1 . H
C13 0.05087(16) 0.8498(6) -0.0637(2) 0.0468(12) Uani d . 1 . C
H13A 0.0445 0.7395 -0.0924 0.056 Uiso calc R 1 . H
H13B 0.0263 0.9310 -0.0881 0.056 Uiso calc R 1 . H
C14 0.04746(15) 0.8209(5) 0.0222(2) 0.0406(10) Uani d . 1 . C
H14A 0.0526 0.9318 0.0508 0.049 Uiso calc R 1 . H
H14B 0.0158 0.7830 0.0229 0.049 Uiso calc R 1 . H
C15 0.06985(13) 0.5147(4) 0.0338(2) 0.0316(9) Uani d . 1 . C
H15A 0.0533 0.5262 -0.0223 0.038 Uiso calc R 1 . H
H15B 0.0482 0.4618 0.0632 0.038 Uiso calc R 1 . H
C16 0.10970(13) 0.3886(4) 0.0361(2) 0.0296(9) Uani d . 1 . C
H16A 0.1130 0.3181 0.0849 0.036 Uiso calc R 1 . H
H16B 0.1013 0.3103 -0.0100 0.036 Uiso calc R 1 . H
C17 0.17008(15) 0.8418(5) 0.2463(2) 0.0373(10) Uani d . 1 . C
H17A 0.1746 0.8042 0.3018 0.056 Uiso calc R 1 . H
H17B 0.1444 0.9233 0.2346 0.056 Uiso calc R 1 . H
H17C 0.1982 0.8974 0.2378 0.056 Uiso calc R 1 . H
C18 0.17671(16) 0.8951(5) -0.0750(3) 0.0486(12) Uani d . 1 . C
H18A 0.1691 0.9096 -0.1329 0.073 Uiso calc R 1 . H
H18B 0.2047 0.8254 -0.0597 0.073 Uiso calc R 1 . H
H18C 0.1819 1.0079 -0.0494 0.073 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N4 . 2.078(3) y
Pd1 N11 . 2.101(3) y
Pd1 N1 . 2.112(3) y
Pd1 Cl1 . 2.3407(10) y
Pd1 N8 . 2.461(3) y
N1 C14 . 1.496(5) ?
N1 C15 . 1.499(4) ?
N1 C2 . 1.506(4) ?
C2 C3 . 1.500(5) ?
C3 N4 . 1.487(5) ?
N4 C17 . 1.491(5) ?
N4 C5 . 1.497(5) ?
C5 C6 . 1.524(5) ?
C6 C7 . 1.519(5) ?
C7 N8 . 1.473(5) ?
N8 C16 . 1.460(4) ?
N8 C9 . 1.468(4) ?
C9 C10 . 1.521(5) ?
C10 N11 . 1.504(5) ?
N11 C12 . 1.491(5) ?
N11 C18 . 1.503(5) ?
C12 C13 . 1.521(6) ?
C13 C14 . 1.521(5) ?
C15 C16 . 1.533(5) ?