#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202446.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_2202446
loop_
_publ_author_name
'Jones, Matthew D.'
'Almeida Paz, Filipe A.'
'Davies, John E.'
'Johnson, Brian F. G.'
'Klinowski, Jacek'
_publ_section_title
;
trans-Bis[(S)-(-)-2-aminomethyl-1-ethylpyrrolidine-\k^2^N]palladium(II)
dichloride methanol trisolvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1031
_journal_page_last               m1034
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd (C7 H16 N2)2] Cl2 , 3C H4 O'
_chemical_formula_moiety         'C14 H32 N4 Pd 2+ , 2 Cl - , 3 C H4 O'
_chemical_formula_sum            'C17 H44 Cl2 N4 O3 Pd'
_chemical_formula_weight         529.86
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.30920(10)
_cell_length_b                   12.9075(2)
_cell_length_c                   26.3277(6)
_cell_measurement_temperature    180(2)
_cell_volume                     2483.85(8)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.417
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2202446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 0.45964(3) 0.68757(2) 0.129037(10) 0.01785(7) Uani d . 1 . . Pd
Cl1 0.86106(13) 0.04170(8) 0.23553(4) 0.0327(2) Uani d . 1 . . Cl
Cl2 0.90153(12) 0.61434(8) 0.02073(4) 0.0316(2) Uani d . 1 . . Cl
N1 0.4681(4) 0.8453(2) 0.13970(10) 0.0185(6) Uani d . 1 . . N
C1 0.8075(5) 0.8488(3) 0.12406(18) 0.0323(10) Uani d . 1 . . C
H1A 0.9040 0.8880 0.1067 0.048 Uiso calc R 1 . . H
H1B 0.8048 0.7778 0.1109 0.048 Uiso calc R 1 . . H
H1C 0.8323 0.8475 0.1606 0.048 Uiso calc R 1 . . H
N2 0.4355(4) 0.6835(2) 0.20626(10) 0.0225(6) Uani d . 1 . . N
H2A 0.3571 0.6313 0.2158 0.027 Uiso calc R 1 . . H
H2B 0.5478 0.6713 0.2209 0.027 Uiso calc R 1 . . H
C2 0.6253(5) 0.8999(3) 0.11461(16) 0.0255(9) Uani d . 1 . . C
H2C 0.6304 0.9721 0.1272 0.031 Uiso calc R 1 . . H
H2D 0.6030 0.9025 0.0775 0.031 Uiso calc R 1 . . H
N3 0.4224(4) 0.5312(2) 0.11751(11) 0.0212(7) Uani d . 1 . . N
C3 0.2921(5) 0.8920(3) 0.12177(16) 0.0242(9) Uani d . 1 . . C
H3A 0.1879 0.8455 0.1295 0.029 Uiso calc R 1 . . H
H3B 0.2959 0.9045 0.0847 0.029 Uiso calc R 1 . . H
N4 0.4974(3) 0.6908(2) 0.05212(10) 0.0209(6) Uani d . 1 . . N
H4A 0.4475 0.7502 0.0387 0.025 Uiso calc R 1 . . H
H4B 0.6203 0.6898 0.0446 0.025 Uiso calc R 1 . . H
C4 0.2737(5) 0.9943(3) 0.15075(15) 0.0300(9) Uani d . 1 . . C
H4C 0.3316 1.0516 0.1316 0.036 Uiso calc R 1 . . H
H4D 0.1433 1.0115 0.1565 0.036 Uiso calc R 1 . . H
C5 0.3721(5) 0.9766(3) 0.20123(15) 0.0297(9) Uani d . 1 . . C
H5A 0.2835 0.9757 0.2297 0.036 Uiso calc R 1 . . H
H5B 0.4630 1.0320 0.2075 0.036 Uiso calc R 1 . . H
C6 0.4680(5) 0.8702(3) 0.19618(13) 0.0216(7) Uani d . 1 . . C
H6 0.5961 0.8742 0.2093 0.026 Uiso calc R 1 . . H
C7 0.3630(5) 0.7854(3) 0.22326(14) 0.0256(9) Uani d . 1 . . C
H7A 0.3778 0.7926 0.2605 0.031 Uiso calc R 1 . . H
H7B 0.2311 0.7906 0.2151 0.031 Uiso calc R 1 . . H
C8 0.7377(5) 0.4915(3) 0.15137(16) 0.0331(10) Uani d . 1 . . C
H8A 0.8048 0.4429 0.1731 0.050 Uiso calc R 1 . . H
H8B 0.7531 0.5621 0.1644 0.050 Uiso calc R 1 . . H
H8C 0.7854 0.4876 0.1166 0.050 Uiso calc R 1 . . H
C9 0.5354(5) 0.4634(3) 0.15137(14) 0.0263(8) Uani d . 1 . . C
H9A 0.5218 0.3905 0.1402 0.032 Uiso calc R 1 . . H
H9B 0.4880 0.4685 0.1865 0.032 Uiso calc R 1 . . H
C10 0.2238(5) 0.5038(3) 0.12357(17) 0.0258(8) Uani d . 1 . . C
H10A 0.1451 0.5604 0.1106 0.031 Uiso calc R 1 . . H
H10B 0.1940 0.4918 0.1598 0.031 Uiso calc R 1 . . H
C11 0.1951(6) 0.4051(3) 0.09266(16) 0.0340(10) Uani d . 1 . . C
H11A 0.0705 0.4032 0.0780 0.041 Uiso calc R 1 . . H
H11B 0.2126 0.3429 0.1142 0.041 Uiso calc R 1 . . H
C12 0.3395(6) 0.4096(3) 0.05078(16) 0.0337(10) Uani d . 1 . . C
H12A 0.2806 0.4162 0.0171 0.040 Uiso calc R 1 . . H
H12B 0.4151 0.3459 0.0510 0.040 Uiso calc R 1 . . H
C13 0.4581(5) 0.5052(3) 0.06218(13) 0.0223(7) Uani d . 1 . . C
H13 0.5903 0.4882 0.0571 0.027 Uiso calc R 1 . . H
C14 0.4063(5) 0.5983(3) 0.03029(15) 0.0242(8) Uani d . 1 . . C
H14A 0.4463 0.5879 -0.0053 0.029 Uiso calc R 1 . . H
H14B 0.2719 0.6078 0.0305 0.029 Uiso calc R 1 . . H
C15 1.1732(6) 0.2558(4) 0.2127(2) 0.0458(12) Uani d . 1 . . C
H15A 1.1593 0.3290 0.2218 0.055 Uiso calc R 1 . . H
H15B 1.0679 0.2338 0.1923 0.055 Uiso calc R 1 . . H
H15C 1.2856 0.2467 0.1929 0.055 Uiso calc R 1 . . H
O1 1.1830(4) 0.1947(3) 0.25769(11) 0.0411(7) Uani d . 1 . . O
H1 1.1013 0.1490 0.2569 0.049 Uiso calc R 1 . . H
C16 0.7675(7) 0.1925(5) 0.1078(2) 0.0575(13) Uani d . 1 . . C
H16A 0.8281 0.2600 0.1050 0.069 Uiso calc R 1 . . H
H16B 0.6840 0.1831 0.0790 0.069 Uiso calc R 1 . . H
H16C 0.8598 0.1374 0.1075 0.069 Uiso calc R 1 . . H
O2 0.6691(5) 0.1881(3) 0.15290(15) 0.0704(11) Uani d . 1 . . O
H2 0.7239 0.1496 0.1736 0.084 Uiso calc R 1 . . H
C17 0.7291(8) 0.3567(5) 0.9689(3) 0.0661(11) Uiso d P 0.50 A 1 C
H17A 0.6901 0.3154 0.9982 0.079 Uiso calc PR 0.50 A 1 H
H17B 0.7197 0.3147 0.9379 0.079 Uiso calc PR 0.50 A 1 H
H17C 0.6504 0.4178 0.9657 0.079 Uiso calc PR 0.50 A 1 H
O3 0.9132(10) 0.3886(6) 0.9758(3) 0.0661(11) Uiso d P 0.50 A 1 O
H3 0.9179 0.4342 0.9985 0.079 Uiso calc PR 0.50 A 1 H
C17' 0.7291(8) 0.3567(5) 0.9689(3) 0.0661(11) Uiso d P 0.50 B 2 C
H17D 0.6040 0.3744 0.9790 0.079 Uiso calc PR 0.50 B 2 H
H17E 0.7328 0.2847 0.9571 0.079 Uiso calc PR 0.50 B 2 H
H17F 0.7683 0.4027 0.9413 0.079 Uiso calc PR 0.50 B 2 H
O3' 0.8417(10) 0.3681(6) 1.0087(3) 0.0661(11) Uiso d P 0.50 B 2 O
H3' 0.9014 0.4233 1.0055 0.079 Uiso calc PR 0.50 B 2 H
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 0.01594(12) 0.01959(13) 0.01803(12) -0.00027(11) 0.00031(11) 0.00015(13)
Cl1 0.0293(5) 0.0354(6) 0.0334(5) -0.0040(4) 0.0063(4) -0.0062(5)
Cl2 0.0254(5) 0.0362(6) 0.0334(5) 0.0024(4) 0.0042(4) 0.0104(5)
N1 0.0151(13) 0.0190(14) 0.0215(15) -0.0010(12) 0.0027(12) -0.0014(12)
C1 0.0198(19) 0.044(3) 0.033(2) -0.0045(16) 0.0013(17) -0.003(2)
N2 0.0248(16) 0.0233(16) 0.0195(14) -0.0014(16) 0.0008(12) -0.0013(15)
C2 0.0207(19) 0.028(2) 0.028(2) -0.0066(15) 0.0046(15) 0.0028(18)
N3 0.0217(16) 0.0215(16) 0.0204(16) -0.0011(11) 0.0004(12) 0.0016(13)
C3 0.0174(18) 0.027(2) 0.029(2) 0.0056(15) -0.0029(16) -0.0010(19)
N4 0.0212(16) 0.0218(15) 0.0197(14) 0.0022(13) 0.0023(10) 0.0022(15)
C4 0.029(2) 0.028(2) 0.033(2) 0.0106(17) -0.0019(17) -0.002(2)
C5 0.032(2) 0.029(2) 0.028(2) 0.0028(18) 0.0013(17) -0.0060(19)
C6 0.0196(16) 0.0251(19) 0.0201(17) -0.0008(17) -0.0016(16) -0.0024(16)
C7 0.0273(19) 0.030(2) 0.0197(19) 0.0031(16) 0.0014(15) -0.0020(17)
C8 0.030(2) 0.037(3) 0.033(2) 0.0056(18) -0.0033(18) 0.001(2)
C9 0.0306(19) 0.0218(19) 0.0266(18) 0.0040(18) -0.0030(18) 0.0026(16)
C10 0.0218(19) 0.031(2) 0.025(2) -0.0057(15) 0.0041(17) -0.0011(19)
C11 0.035(2) 0.036(3) 0.031(2) -0.0155(18) 0.0043(18) -0.002(2)
C12 0.042(2) 0.029(2) 0.029(2) -0.0080(18) 0.0054(18) -0.005(2)
C13 0.0201(16) 0.0251(19) 0.0218(17) -0.0024(17) 0.0021(17) -0.0026(16)
C14 0.025(2) 0.027(2) 0.0202(18) -0.0019(14) 0.0008(14) -0.0037(17)
C15 0.050(3) 0.035(3) 0.052(3) -0.009(2) -0.021(2) 0.007(2)
O1 0.0420(16) 0.0391(18) 0.0424(18) -0.0111(14) -0.0157(13) 0.0078(17)
C16 0.072(3) 0.054(3) 0.046(3) -0.011(3) 0.005(3) 0.005(3)
O2 0.078(3) 0.077(3) 0.057(2) 0.020(2) 0.0108(19) 0.013(2)
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 N2 . 2.041(3) yes
Pd1 N4 . 2.044(3) yes
Pd1 N1 . 2.056(3) yes
Pd1 N3 . 2.059(3) yes
N1 C3 . 1.496(4) no
N1 C2 . 1.501(4) no
N1 C6 . 1.521(4) no
C1 C2 . 1.507(5) no
C1 H1A . 0.980 no
C1 H1B . 0.980 no
C1 H1C . 0.980 no
N2 C7 . 1.487(4) no
N2 H2A . 0.920 no
N2 H2B . 0.920 no
C2 H2C . 0.990 no
C2 H2D . 0.990 no
N3 C9 . 1.498(4) no
N3 C10 . 1.503(5) no
N3 C13 . 1.517(4) no
C3 C4 . 1.532(5) no
C3 H3A . 0.990 no
C3 H3B . 0.990 no
N4 C14 . 1.484(4) no
N4 H4A . 0.920 no
N4 H4B . 0.920 no
C4 C5 . 1.529(5) no
C4 H4C . 0.990 no
C4 H4D . 0.990 no
C5 C6 . 1.547(5) no
C5 H5A . 0.990 no
C5 H5B . 0.990 no
C6 C7 . 1.515(5) no
C6 H6 . 1.000 no
C7 H7A . 0.990 no
C7 H7B . 0.990 no
C8 C9 . 1.522(6) no
C8 H8A . 0.980 no
C8 H8B . 0.980 no
C8 H8C . 0.980 no
C9 H9A . 0.990 no
C9 H9B . 0.990 no
C10 C11 . 1.527(6) no
C10 H10A . 0.990 no
C10 H10B . 0.990 no
C11 C12 . 1.527(5) no
C11 H11A . 0.990 no
C11 H11B . 0.990 no
C12 C13 . 1.539(5) no
C12 H12A . 0.990 no
C12 H12B . 0.990 no
C13 C14 . 1.513(5) no
C13 H13 . 1.000 no
C14 H14A . 0.990 no
C14 H14B . 0.990 no
C15 O1 . 1.425(5) no
C15 H15A . 0.980 no
C15 H15B . 0.980 no
C15 H15C . 0.980 no
O1 H1 . 0.840 no
C16 O2 . 1.390(6) no
C16 H16A . 0.980 no
C16 H16B . 0.980 no
C16 H16C . 0.980 no
O2 H2 . 0.840 no
C17 O3 . 1.419(9) no
C17 H17A . 0.980 no
C17 H17B . 0.980 no
C17 H17C . 0.980 no
O3 H3 . 0.840 no
O3' H3' . 0.840 no