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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100681.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_8100681
loop_
_publ_author_name
'Santana, Anderson M. '
'de Godoy Netto, Adelino V.'
'de Almeida, Eduardo T. '
'Mauro, Antonio E. '
'Santos, Mirian Paula'
'Santos, R. H. A.'
_publ_section_title
;
Crystal structure of azido-(N,N-dimethylbenzylamine-C²[1,3-bis
(diphenylphosphino)propane-P,P^'^)]palladium(II), 
{Pd(C₆H₄CH₂NMe₂-C²)(N₃)
[(C₆H₅)₂P(CH₂)₃P(C₆H₅)₂-P,P']}
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              366
_journal_page_last               368
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C36 H38 N4 P2 Pd1'
_chemical_formula_structural
'[Pd(C6 H4 CH2 NMe2 -C^2^)(N3)[(C6 H5)2 P(CH2)3 P(C6 H5)2 -P,P]]'
_chemical_formula_sum            'C36 H38 N4 P2 Pd'
_chemical_formula_weight         695.04
_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
_cell_angle_beta                 94.650(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7373(4)
_cell_length_b                   15.9093(10)
_cell_length_c                   21.6901(10)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3349.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.378
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100681
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
Pd Pd 0.29258(2) 0.262473(15) 0.688974(10) 0.03314(10) Uani 1 4 d . . .
P1 P 0.30672(8) 0.36115(5) 0.76962(3) 0.03311(18) Uani 1 4 d . . .
P2 P 0.10682(8) 0.19484(5) 0.71794(4) 0.03467(18) Uani 1 4 d . . .
N1 N 0.4848(3) 0.31404(18) 0.66276(13) 0.0431(6) Uani 1 4 d . . .
N2 N 0.5067(4) 0.3252(2) 0.6140(2) 0.0691(10) Uani 1 4 d . . .
N3 N 0.5400(6) 0.3402(5) 0.5640(2) 0.130(2) Uani 1 4 d . . .
N4 N 0.1082(5) 0.3178(3) 0.48916(17) 0.0833(13) Uani 1 4 d . . .
C1 C 0.1638(3) 0.3677(2) 0.81977(15) 0.0398(7) Uani 1 4 d . . .
H11 H 0.2 0.3876 0.8601 0.052 Uiso 1 4 calc R . .
H12 H 0.0987 0.4093 0.8027 0.052 Uiso 1 4 calc R . .
C2 C 0.0861(4) 0.2857(2) 0.82844(15) 0.0432(7) Uani 1 4 d . . .
H21 H 0.0234 0.2938 0.8605 0.056 Uiso 1 4 calc R . .
H22 H 0.1517 0.2426 0.8427 0.056 Uiso 1 4 calc R . .
C3 C 0.0037(3) 0.2543(2) 0.76980(17) 0.0417(7) Uani 1 4 d . . .
H31 H -0.037 0.3022 0.7475 0.054 Uiso 1 4 calc R . .
H32 H -0.0709 0.2189 0.7816 0.054 Uiso 1 4 calc R . .
C4 C 0.2917(3) 0.1850(2) 0.61377(15) 0.0387(7) Uani 1 4 d . . .
C5 C 0.3662(4) 0.1111(2) 0.61780(18) 0.0491(8) Uani 1 4 d . . .
H5 H 0.4053 0.0935 0.6562 0.064 Uiso 1 4 calc R . .
C6 C 0.3840(4) 0.0626(3) 0.5659(2) 0.0607(10) Uani 1 4 d . . .
H6 H 0.4352 0.0133 0.5693 0.079 Uiso 1 4 calc R . .
C7 C 0.3242(5) 0.0887(3) 0.50863(19) 0.0649(11) Uani 1 4 d . . .
H7 H 0.3374 0.0575 0.4733 0.084 Uiso 1 4 calc R . .
C8 C 0.2462(5) 0.1599(3) 0.50434(17) 0.0612(10) Uani 1 4 d . . .
H8 H 0.2037 0.1758 0.4662 0.08 Uiso 1 4 calc R . .
C9 C 0.2289(4) 0.2095(2) 0.55632(15) 0.0474(8) Uani 1 4 d . . .
C10 C 0.1388(7) 0.2866(3) 0.5504(2) 0.0831(16) Uani 1 4 d . . .
H101 H 0.0525 0.2739 0.5679 0.108 Uiso 1 4 calc R . .
H102 H 0.1835 0.331 0.5753 0.108 Uiso 1 4 calc R . .
C11 C -0.0177(12) 0.3652(7) 0.4812(5) 0.204(6) Uani 1 4 d . . .
H111 H -0.0097 0.4147 0.5065 0.265 Uiso 1 4 calc R . .
H112 H -0.0927 0.3314 0.4932 0.265 Uiso 1 4 calc R . .
H113 H -0.0347 0.3811 0.4386 0.265 Uiso 1 4 calc R . .
C12 C 0.2236(11) 0.3692(5) 0.4736(4) 0.163(4) Uani 1 4 d . . .
H121 H 0.2212 0.4221 0.4948 0.212 Uiso 1 4 calc R . .
H122 H 0.2176 0.3787 0.4298 0.212 Uiso 1 4 calc R . .
H123 H 0.3083 0.3407 0.486 0.212 Uiso 1 4 calc R . .
C1B C 0.1513(3) 0.1020(2) 0.76438(14) 0.0365(6) Uani 1 4 d . . .
C2B C 0.2867(3) 0.0871(2) 0.78720(16) 0.0458(8) Uani 1 4 d . . .
H2B H 0.3567 0.1226 0.7763 0.06 Uiso 1 4 calc R . .
C3B C 0.3176(4) 0.0189(3) 0.82637(19) 0.0563(9) Uani 1 4 d . . .
H3B H 0.4084 0.0095 0.8416 0.073 Uiso 1 4 calc R . .
C4B C 0.2171(4) -0.0337(3) 0.84253(19) 0.0567(9) Uani 1 4 d . . .
H4B H 0.2389 -0.0789 0.8687 0.074 Uiso 1 4 calc R . .
C5B C 0.0810(4) -0.0199(2) 0.81976(18) 0.0543(9) Uani 1 4 d . . .
H5B H 0.012 -0.0561 0.8305 0.071 Uiso 1 4 calc R . .
C6B C 0.0486(4) 0.0476(2) 0.78122(17) 0.0458(8) Uani 1 4 d . . .
H6B H -0.0424 0.0568 0.7664 0.059 Uiso 1 4 calc R . .
C7B C -0.0196(4) 0.1578(2) 0.65789(15) 0.0449(8) Uani 1 4 d . . .
C8B C 0.0067(4) 0.0838(3) 0.62680(17) 0.0558(9) Uani 1 4 d . . .
H8B H 0.0845 0.0519 0.6385 0.073 Uiso 1 4 calc R . .
C9B C -0.0862(6) 0.0577(3) 0.57746(19) 0.0732(14) Uani 1 4 d . . .
H9B H -0.0699 0.0087 0.5558 0.095 Uiso 1 4 calc R . .
C10B C -0.2043(6) 0.1067(4) 0.5612(2) 0.0824(16) Uani 1 4 d . . .
H10B H -0.2659 0.0897 0.5286 0.107 Uiso 1 4 calc R . .
C11B C -0.2292(5) 0.1773(4) 0.5919(2) 0.0806(15) Uani 1 4 d . . .
H11B H -0.3082 0.2085 0.5811 0.105 Uiso 1 4 calc R . .
C12B C -0.1372(4) 0.2036(3) 0.6397(2) 0.0636(11) Uani 1 4 d . . .
H12B H -0.1544 0.2533 0.6603 0.083 Uiso 1 4 calc R . .
C1A C 0.3172(3) 0.4688(2) 0.74135(15) 0.0384(7) Uani 1 4 d . . .
C2A C 0.2968(4) 0.4857(3) 0.67880(17) 0.0496(8) Uani 1 4 d . . .
H2A H 0.279 0.4419 0.6509 0.064 Uiso 1 4 calc R . .
C3A C 0.3028(4) 0.5678(3) 0.6575(2) 0.0688(12) Uani 1 4 d . . .
H3A H 0.2872 0.5791 0.6154 0.089 Uiso 1 4 calc R . .
C4A C 0.3316(4) 0.6320(3) 0.6983(3) 0.0678(13) Uani 1 4 d . . .
H4A H 0.3376 0.6867 0.6838 0.088 Uiso 1 4 calc R . .
C5A C 0.3514(4) 0.6168(2) 0.7595(2) 0.0600(11) Uani 1 4 d . . .
H5A H 0.3705 0.6611 0.7869 0.078 Uiso 1 4 calc R . .
C6A C 0.3434(3) 0.5353(2) 0.78169(19) 0.0482(8) Uani 1 4 d . . .
H6A H 0.3558 0.5252 0.824 0.063 Uiso 1 4 calc R . .
C7A C 0.4619(3) 0.3494(2) 0.82212(14) 0.0387(7) Uani 1 4 d . . .
C8A C 0.4608(4) 0.3071(3) 0.87742(17) 0.0579(10) Uani 1 4 d . . .
H8A H 0.379 0.2842 0.8892 0.075 Uiso 1 4 calc R . .
C9A C 0.5823(5) 0.2982(4) 0.91604(19) 0.0762(14) Uani 1 4 d . . .
H9A H 0.5807 0.2709 0.9539 0.099 Uiso 1 4 calc R . .
C10A C 0.7031(5) 0.3297(3) 0.8979(2) 0.0713(13) Uani 1 4 d . . .
H10A H 0.7839 0.3232 0.9234 0.093 Uiso 1 4 calc R . .
C11A C 0.7063(4) 0.3706(3) 0.8427(2) 0.0628(11) Uani 1 4 d . . .
H11A H 0.7892 0.3918 0.8308 0.082 Uiso 1 4 calc R . .
C12A C 0.5862(4) 0.3808(2) 0.80419(18) 0.0504(8) Uani 1 4 d . . .
H12A H 0.5888 0.4086 0.7666 0.065 Uiso 1 4 calc R . .
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
Pd C4 2.044(3) . ?
Pd N1 2.161(3) . ?
Pd P2 2.2380(8) . ?
Pd P1 2.3461(8) . ?
P1 C1A 1.824(3) . ?
P1 C7A 1.826(3) . ?
P1 C1 1.837(3) . ?
P2 C7B 1.816(3) . ?
P2 C1B 1.821(3) . ?
P2 C3 1.831(3) . ?
N1 N2 1.111(5) . ?
N2 N3 1.181(6) . ?
N4 C10 1.427(5) . ?
N4 C11 1.437(10) . ?
N4 C12 1.451(9) . ?
C1 C2 1.528(5) . ?
C2 C3 1.531(5) . ?
C4 C5 1.380(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.391(6) . ?
C7 C8 1.364(6) . ?
C8 C9 1.398(5) . ?
C9 C10 1.507(6) . ?
C1B C2B 1.390(4) . ?
C1B C6B 1.393(4) . ?
C2B C3B 1.395(5) . ?
C3B C4B 1.356(6) . ?
C4B C5B 1.394(6) . ?
C5B C6B 1.381(5) . ?
C7B C12B 1.387(6) . ?
C7B C8B 1.392(5) . ?
C8B C9B 1.406(6) . ?
C9B C10B 1.411(8) . ?
C10B C11B 1.338(8) . ?
C11B C12B 1.379(6) . ?
C1A C2A 1.381(5) . ?
C1A C6A 1.383(5) . ?
C2A C3A 1.389(6) . ?
C3A C4A 1.366(7) . ?
C4A C5A 1.346(7) . ?
C5A C6A 1.389(5) . ?
C7A C8A 1.376(5) . ?
C7A C12A 1.395(5) . ?
C8A C9A 1.400(6) . ?
C9A C10A 1.365(7) . ?
C10A C11A 1.367(7) . ?
C11A C12A 1.390(5) . ?
