#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/92/2009275.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_2009275
loop_
_publ_author_name
'Bouquillon, Sandrine '
'du Moulinet d'Hardemare, Amaury'
'Averbuch-Pouchot, Marie-Thérèse'
'Hénin, Françoise'
'Muzart, Jacques'
'Durif, André'
_publ_section_title
;
A coordination compound of (-)-ephedrine and palladium(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2028
_journal_page_last               2030
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pd Cl (C10 H14 N O) (C10 H15 N O)]'
_chemical_formula_moiety         'C20 H29 Cl1 N2 O2 Pd1'
_chemical_formula_sum            'C20 H29 Cl N2 O2 Pd'
_chemical_formula_weight         471.31
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.734(4)
_cell_length_b                   10.734(4)
_cell_length_c                   35.245(6)
_cell_measurement_temperature    293
_cell_volume                     3517.0(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.335
_cod_original_formula_sum        'C20 H29 Cl1 N2 O2 Pd1'
_cod_database_code               2009275
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -y,  +x-y,1/3+z'
'  -x+y,  -x,2/3+z'
'  +y,  +x,  -z'
'  -x,  -x+y,1/3-z'
'  +x-y,  -y,2/3-z'
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Pd1 0.73026(3) 0.16109(3) 0.908995(7) 0.04355(6) Uani d ? . 1.000
Cl1 0.61300(10) -0.07560(10) 0.89051(3) 0.0806(3) Uani d ? . 1.000
O1 0.8229(3) 0.3681(2) 0.92293(6) 0.0464(6) Uani d ? . 1.000
O2 0.4266(2) -0.0289(2) 1.01455(6) 0.0547(7) Uani d ? . 1.000
N1 0.8187(3) 0.2374(3) 0.85764(8) 0.0495(8) Uani d ? . 1.000
N2 0.6506(3) 0.0933(3) 0.96258(7) 0.0452(7) Uani d ? . 1.000
C1 0.9491(4) 0.2262(4) 0.85140(10) 0.0610(10) Uani d ? . 1.000
C2 0.8443(4) 0.3875(4) 0.85534(8) 0.0480(9) Uani d ? . 1.000
C3 0.7073(4) 0.3824(4) 0.84600(10) 0.0650(10) Uani d ? . 1.000
C4 0.9099(4) 0.4559(3) 0.89375(9) 0.0482(9) Uani d ? . 1.000
C5 0.9325(4) 0.6066(4) 0.89770(10) 0.0540(10) Uani d ? . 1.000
C6 1.0468(6) 0.7216(5) 0.8813(2) 0.100(2) Uani d ? . 1.000
C7 1.0663(7) 0.8633(5) 0.8857(2) 0.126(2) Uani d ? . 1.000
C8 0.9651(6) 0.8789(5) 0.9054(2) 0.118(2) Uani d ? . 1.000
C9 0.8571(6) 0.7665(5) 0.9208(2) 0.092(2) Uani d ? . 1.000
C10 0.8365(5) 0.6302(4) 0.91780(10) 0.0700(10) Uani d ? . 1.000
C11 0.7478(4) 0.0611(4) 0.98400(10) 0.0650(10) Uani d ? . 1.000
C12 0.6011(3) 0.1795(4) 0.98361(9) 0.0469(9) Uani d ? . 1.000
C13 0.4934(4) 0.1963(4) 0.95930(10) 0.0750(10) Uani d ? . 1.000
C14 0.5385(4) 0.1129(3) 1.02190(9) 0.0464(9) Uani d ? . 1.000
C15 0.4896(4) 0.2011(4) 1.04467(9) 0.0487(9) Uani d ? . 1.000
C16 0.5919(4) 0.3282(4) 1.06080(10) 0.0680(10) Uani d ? . 1.000
C17 0.5530(5) 0.4122(5) 1.08160(10) 0.0780(10) Uani d ? . 1.000
C18 0.4111(5) 0.3695(5) 1.08620(10) 0.0820(10) Uani d ? . 1.000
C19 0.3091(5) 0.2435(5) 1.07010(10) 0.085(2) Uani d ? . 1.000
C20 0.3483(4) 0.1572(4) 1.04990(10) 0.0670(10) Uani d ? . 1.000
H1 1.0201 0.2779 0.8709 0.072 Uiso c ? . 1.000
H2 0.9916 0.2616 0.8269 0.071 Uiso c ? . 1.000
H3 0.9256 0.1266 0.8526 0.078 Uiso c ? . 1.000
H4 0.7552 0.1632 0.8371 0.088 Uiso c ? . 1.000
H5 0.9116 0.4372 0.8359 0.058 Uiso c ? . 1.000
H6 0.6715 0.3327 0.8219 0.069 Uiso c ? . 1.000
H7 0.7221 0.4743 0.8434 0.075 Uiso c ? . 1.000
H8 0.6373 0.3303 0.8650 0.074 Uiso c ? . 1.000
H9 1.0040 0.4621 0.8951 0.051 Uiso c ? . 1.000
H10 1.1110 0.7064 0.8666 0.121 Uiso c ? . 1.000
H11 1.1489 0.9423 0.8756 0.164 Uiso c ? . 1.000
H12 0.9707 0.9716 0.9077 0.136 Uiso c ? . 1.000
H13 0.7929 0.7802 0.9359 0.110 Uiso c ? . 1.000
H14 0.7543 0.5497 0.9291 0.078 Uiso c ? . 1.000
H15 0.7724 0.0038 0.9682 0.082 Uiso c ? . 1.000
H16 0.6987 0.0083 1.0064 0.076 Uiso c ? . 1.000
H17 0.8317 0.1461 0.9905 0.082 Uiso c ? . 1.000
H18 0.5805 -0.0056 0.9621 0.081 Uiso c ? . 1.000
H19 0.6965 0.2779 0.9850 0.084 Uiso c ? . 1.000
H20 0.4152 0.1053 0.9551 0.085 Uiso c ? . 1.000
H21 0.5371 0.2414 0.9366 0.094 Uiso c ? . 1.000
H22 0.4642 0.2570 0.9732 0.103 Uiso c ? . 1.000
H23 0.4291 -0.0661 1.0364 0.084 Uiso c ? . 1.000
H24 0.6125 0.1076 1.0360 0.047 Uiso c ? . 1.000
H25 0.6920 0.3547 1.0582 0.075 Uiso c ? . 1.000
H26 0.6269 0.4990 1.0923 0.104 Uiso c ? . 1.000
H27 0.3870 0.4303 1.1003 0.100 Uiso c ? . 1.000
H28 0.2126 0.2181 1.0723 0.105 Uiso c ? . 1.000
H29 0.2761 0.0676 1.0402 0.070 Uiso c ? . 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 Cl1 . . 2.2950(10) yes
Pd1 O1 . . 1.990(2) yes
Pd1 N1 . . 2.017(3) yes
Pd1 N2 . . 2.051(2) yes
O1 C4 . . 1.392(4) no
O2 C14 . . 1.414(4) no
N1 C1 . . 1.480(5) no
N1 C2 . . 1.496(4) no
N2 C11 . . 1.462(4) no
N2 C12 . . 1.477(4) no
C2 C3 . . 1.480(5) no
C2 C4 . . 1.533(4) no
C4 C5 . . 1.518(5) no
C5 C6 . . 1.359(5) no
C5 C10 . . 1.374(6) no
C6 C7 . . 1.436(7) no
C7 C8 . . 1.367(8) no
C8 C9 . . 1.302(7) no
C9 C10 . . 1.370(5) no
C12 C13 . . 1.521(5) no
C12 C14 . . 1.518(4) no
C14 C15 . . 1.520(5) no
C15 C16 . . 1.375(5) no
C15 C20 . . 1.358(5) no
C16 C17 . . 1.379(6) no
C17 C18 . . 1.364(6) no
C18 C19 . . 1.368(6) no
C19 C20 . . 1.388(6) no
Cl1 H4 . 6_556 2.31 no
O1 H23 . 4_657 1.77 no
O2 H18 . . 2.41 no
O2 H23 . . 0.87 no
N1 H4 . . 1.04 no
N2 H18 . . 0.95 no
C1 H1 . . 0.97 no
C1 H2 . . 0.96 no
C1 H3 . . 0.97 no
C2 H5 . . 0.94 no
C3 H6 . . 0.98 no
C3 H7 . . 0.92 no
C3 H8 . . 0.95 no
C4 H9 . . 0.98 no
C6 H10 . . 0.94 no
C7 H11 . . 0.94 no
C8 H12 . . 0.97 no
C9 H13 . . 0.94 no
C10 H14 . . 0.96 no
C11 H15 . . 0.96 no
C11 H16 . . 0.96 no
C11 H17 . . 0.94 no
C12 H19 . . 1.04 no
C13 H20 . . 0.93 no
C13 H21 . . 0.93 no
C13 H22 . . 0.98 no
C14 H24 . . 0.96 no
C16 H25 . . 0.97 no
C17 H26 . . 0.95 no
C18 H27 . . 0.95 no
C19 H28 . . 0.93 no
C20 H29 . . 0.95 no
