#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300663.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_4300663
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051755f
_journal_year                    2006
_chemical_formula_moiety         '(C34 H35 N6 P2 Pt 1+), (N O3 1-)'
_chemical_formula_sum            'C34 H35 N7 O3 P2 Pt'
_chemical_formula_weight         846.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.79(3)
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                110.22(3)
_cell_formula_units_Z            2
_cell_length_a                   10.236(2)
_cell_length_b                   11.563(2)
_cell_length_c                   16.510(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1716.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.638
_cod_database_code               4300663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt Pt 0.83332(3) 0.94132(3) 0.711229(19) 0.02660(9) Uani 1 1 d . . .
P1 P 1.0409(2) 0.90830(18) 0.72070(12) 0.0306(5) Uani 1 1 d . . .
P2 P 0.91003(19) 1.10977(18) 0.83982(11) 0.0260(4) Uani 1 1 d . . .
N1 N 0.7340(5) 0.7820(5) 0.5939(3) 0.0228(13) Uani 1 1 d U . .
N3 N 0.7213(6) 0.5670(5) 0.5099(4) 0.0341(15) Uani 1 1 d . . .
N9 N 0.5705(6) 0.4810(6) 0.3705(4) 0.0377(15) Uani 1 1 d . . .
N6 N 0.5749(6) 0.8717(6) 0.5450(3) 0.0333(15) Uani 1 1 d . . .
N2 N 0.6625(6) 0.9864(6) 0.6945(3) 0.0351(16) Uani 1 1 d . . .
H2 H 0.6406 1.0291 0.7405 0.042 Uiso 1 1 calc R . .
C2 C 0.7641(7) 0.6719(7) 0.5787(5) 0.0336(18) Uani 1 1 d . . .
H2A H 0.8232 0.6720 0.6237 0.040 Uiso 1 1 calc R . .
C4 C 0.6354(7) 0.5740(7) 0.4503(4) 0.0285(17) Uani 1 1 d . . .
C5 C 0.5887(7) 0.6753(7) 0.4568(4) 0.0309(17) Uani 1 1 d . . .
C6 C 0.6354(7) 0.7820(7) 0.5354(4) 0.0297(17) Uani 1 1 d . . .
N7 N 0.4935(7) 0.6448(6) 0.3826(4) 0.0434(17) Uani 1 1 d . . .
C8 C 0.4872(9) 0.5300(8) 0.3344(5) 0.047(2) Uani 1 1 d . . .
H8A H 0.4308 0.4846 0.2797 0.056 Uiso 1 1 calc R . .
C11 C 0.5890(8) 0.3563(7) 0.3345(4) 0.044(2) Uani 1 1 d . . .
H11A H 0.6549 0.3503 0.3754 0.067 Uiso 1 1 calc R . .
H11B H 0.6248 0.3523 0.2817 0.067 Uiso 1 1 calc R . .
H11C H 0.4995 0.2846 0.3230 0.067 Uiso 1 1 calc R . .
C3 C 0.5825(7) 0.9581(7) 0.6220(4) 0.0310(17) Uani 1 1 d . . .
C7 C 0.4865(8) 1.0336(8) 0.6222(4) 0.047(2) Uani 1 1 d . . .
H7A H 0.4335 1.0047 0.5649 0.070 Uiso 1 1 calc R . .
H7B H 0.5431 1.1259 0.6403 0.070 Uiso 1 1 calc R . .
H7C H 0.4224 1.0178 0.6614 0.070 Uiso 1 1 calc R . .
C1A C 1.0512(8) 0.8033(7) 0.7796(4) 0.0324(17) Uani 1 1 d . . .
C2A C 0.9327(8) 0.7271(7) 0.8016(5) 0.044(2) Uani 1 1 d . . .
H2AA H 0.8453 0.7287 0.7845 0.053 Uiso 1 1 calc R . .
C3A C 0.9401(10) 0.6475(8) 0.8488(5) 0.058(2) Uani 1 1 d . . .
H3AA H 0.8582 0.5955 0.8620 0.069 Uiso 1 1 calc R . .
C4A C 1.0678(12) 0.6461(9) 0.8755(5) 0.063(3) Uani 1 1 d . . .
H4AA H 1.0732 0.5930 0.9070 0.076 Uiso 1 1 calc R . .
C5A C 1.1885(11) 0.7229(9) 0.8561(5) 0.061(3) Uani 1 1 d . . .
H5AA H 1.2757 0.7228 0.8754 0.073 Uiso 1 1 calc R . .
C6A C 1.1815(9) 0.8011(8) 0.8077(5) 0.050(2) Uani 1 1 d . . .
H6AA H 1.2637 0.8520 0.7941 0.060 Uiso 1 1 calc R . .
C1B C 1.0809(7) 0.8416(7) 0.6132(4) 0.0318(17) Uani 1 1 d . . .
C2B C 1.1114(8) 0.7290(8) 0.5884(5) 0.048(2) Uani 1 1 d . . .
H2BA H 1.1069 0.6807 0.6247 0.057 Uiso 1 1 calc R . .
C3B C 1.1493(9) 0.6902(9) 0.5068(5) 0.064(3) Uani 1 1 d . . .
H3BA H 1.1676 0.6137 0.4887 0.077 Uiso 1 1 calc R . .
C4B C 1.1599(10) 0.7619(10) 0.4538(5) 0.065(3) Uani 1 1 d . . .
H4BA H 1.1899 0.7376 0.4013 0.078 Uiso 1 1 calc R . .
C5B C 1.1254(9) 0.8704(9) 0.4793(5) 0.054(2) Uani 1 1 d . . .
H5BA H 1.1267 0.9169 0.4421 0.064 Uiso 1 1 calc R . .
C6B C 1.0890(8) 0.9121(8) 0.5588(5) 0.044(2) Uani 1 1 d . . .
H6BA H 1.0699 0.9881 0.5758 0.052 Uiso 1 1 calc R . .
C1C C 1.2046(7) 1.0518(7) 0.7668(4) 0.041(2) Uani 1 1 d . . .
H1CA H 1.2083 1.1143 0.7390 0.061 Uiso 1 1 calc R . .
H1CB H 1.2837 1.0260 0.7583 0.061 Uiso 1 1 calc R . .
H1CC H 1.2081 1.0911 0.8277 0.061 Uiso 1 1 calc R . .
C1D C 1.0538(7) 1.2509(6) 0.8363(4) 0.0269(16) Uani 1 1 d . . .
C2D C 1.1655(8) 1.3285(7) 0.9033(5) 0.0389(19) Uani 1 1 d . . .
H2DA H 1.1638 1.3143 0.9558 0.047 Uiso 1 1 calc R . .
C3D C 1.2806(8) 1.4273(7) 0.8945(5) 0.045(2) Uani 1 1 d . . .
H3DA H 1.3566 1.4771 0.9404 0.054 Uiso 1 1 calc R . .
C4D C 1.2836(9) 1.4522(8) 0.8193(6) 0.051(2) Uani 1 1 d . . .
H4DA H 1.3614 1.5188 0.8136 0.061 Uiso 1 1 calc R . .
C5D C 1.1710(10) 1.3785(8) 0.7516(5) 0.054(2) Uani 1 1 d . . .
H5DA H 1.1720 1.3963 0.7003 0.064 Uiso 1 1 calc R . .
C6D C 1.0561(8) 1.2778(7) 0.7597(5) 0.043(2) Uani 1 1 d . . .
H6DA H 0.9803 1.2281 0.7137 0.052 Uiso 1 1 calc R . .
C1E C 0.7733(7) 1.1696(7) 0.8745(4) 0.0300(17) Uani 1 1 d . . .
C2E C 0.6649(8) 1.0947(8) 0.9057(4) 0.043(2) Uani 1 1 d . . .
H2E H 0.6661 1.0176 0.9115 0.051 Uiso 1 1 calc R . .
C3E C 0.5539(9) 1.1346(8) 0.9284(5) 0.050(2) Uani 1 1 d . . .
H3E H 0.4822 1.0852 0.9504 0.060 Uiso 1 1 calc R . .
C4E C 0.5515(9) 1.2461(9) 0.9181(5) 0.053(2) Uani 1 1 d . . .
H4E H 0.4777 1.2727 0.9336 0.064 Uiso 1 1 calc R . .
C5E C 0.6543(9) 1.3195(8) 0.8857(6) 0.058(2) Uani 1 1 d . . .
H5E H 0.6493 1.3944 0.8782 0.070 Uiso 1 1 calc R . .
C6E C 0.7669(8) 1.2834(7) 0.8639(5) 0.049(2) Uani 1 1 d . . .
H6EA H 0.8378 1.3344 0.8423 0.059 Uiso 1 1 calc R . .
C1F C 0.9634(7) 1.0668(7) 0.9282(4) 0.0370(19) Uani 1 1 d . . .
H1FA H 0.8880 0.9915 0.9311 0.056 Uiso 1 1 calc R . .
H1FB H 0.9848 1.1393 0.9813 0.056 Uiso 1 1 calc R . .
H1FC H 1.0460 1.0465 0.9194 0.056 Uiso 1 1 calc R . .
N4 N 0.6461(7) 0.7405(7) 0.9118(5) 0.0480(18) Uani 1 1 d . . .
O1 O 0.7144(6) 0.8320(6) 0.9784(4) 0.0622(17) Uani 1 1 d . . .
O2 O 0.5979(9) 0.7626(7) 0.8527(5) 0.133(4) Uani 1 1 d . . .
O3 O 0.6259(7) 0.6255(6) 0.9038(4) 0.084(2) 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
Pt N2 2.017(5) . ?
Pt N1 2.115(5) . ?
Pt P2 2.267(2) . ?
Pt P1 2.2896(19) . ?
P1 C1A 1.797(7) . ?
P1 C1C 1.816(7) . ?
P1 C1B 1.838(7) . ?
P2 C1F 1.792(6) . ?
P2 C1D 1.800(7) . ?
P2 C1E 1.812(7) . ?
N1 C6 1.357(7) . ?
N1 C2 1.365(8) . ?
N3 C2 1.298(8) . ?
N3 C4 1.321(8) . ?
N9 C4 1.369(8) . ?
N9 C8 1.372(8) . ?
N9 C11 1.465(8) . ?
N6 C3 1.335(8) . ?
N6 C6 1.355(8) . ?
N2 C3 1.292(7) . ?
C4 C5 1.389(9) . ?
C5 N7 1.390(8) . ?
C5 C6 1.405(8) . ?
N7 C8 1.300(9) . ?
C3 C7 1.523(9) . ?
C1A C2A 1.375(10) . ?
C1A C6A 1.397(9) . ?
C2A C3A 1.393(9) . ?
C3A C4A 1.363(11) . ?
C4A C5A 1.371(12) . ?
C5A C6A 1.394(10) . ?
C1B C6B 1.372(9) . ?
C1B C2B 1.390(9) . ?
C2B C3B 1.406(10) . ?
C3B C4B 1.364(11) . ?
C4B C5B 1.371(10) . ?
C5B C6B 1.374(9) . ?
C1D C2D 1.369(9) . ?
C1D C6D 1.391(9) . ?
C2D C3D 1.380(9) . ?
C3D C4D 1.357(10) . ?
C4D C5D 1.376(10) . ?
C5D C6D 1.387(10) . ?
C1E C2E 1.386(9) . ?
C1E C6E 1.402(9) . ?
C2E C3E 1.396(10) . ?
C3E C4E 1.360(10) . ?
C4E C5E 1.356(11) . ?
C5E C6E 1.386(10) . ?
N4 O2 1.201(7) . ?
N4 O1 1.227(7) . ?
N4 O3 1.236(8) . ?
