#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300664.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_4300664
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051755f
_journal_year                    2006
_chemical_formula_moiety         '(C44 H39 N6 P2 Pt 1+), (N O3 1-)'
_chemical_formula_sum            'C44 H39 N7 O3 P2 Pt'
_chemical_formula_weight         970.85
_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                95.95(3)
_cell_angle_beta                 96.78(3)
_cell_angle_gamma                105.30(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7410(19)
_cell_length_b                   12.303(3)
_cell_length_c                   17.180(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1952.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.651
_cod_database_code               4300664
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 0.10848(4) 0.10567(4) 0.18280(3) 0.02977(10) Uani 1 1 d . . .
P1 P 0.0480(3) 0.2719(2) 0.21711(16) 0.0332(6) Uani 1 1 d . . .
P2 P 0.1200(3) 0.0632(2) 0.30908(16) 0.0332(7) Uani 1 1 d . . .
N1 N 0.1126(7) 0.1326(5) 0.0629(4) 0.0251(17) Uani 1 1 d . . .
N2 N 0.1707(8) -0.0332(6) 0.1492(5) 0.036(2) Uani 1 1 d . . .
H2 H 0.1449 -0.0891 0.1754 0.044 Uiso 1 1 calc R . .
N3 N 0.0603(8) 0.2536(6) -0.0296(5) 0.0351(19) Uani 1 1 d . . .
N6 N 0.2754(8) 0.0174(6) 0.0367(5) 0.037(2) Uani 1 1 d . . .
N7 N 0.3428(9) 0.1498(7) -0.0940(5) 0.046(2) Uani 1 1 d . . .
N9 N 0.2258(8) 0.2776(7) -0.1249(5) 0.042(2) Uani 1 1 d . . .
C2 C 0.0386(10) 0.2002(8) 0.0315(6) 0.038(3) Uani 1 1 d . . .
H2A H -0.0376 0.2100 0.0566 0.046 Uiso 1 1 calc R . .
C3 C 0.2436(9) -0.0492(8) 0.0940(6) 0.035(2) Uani 1 1 d . . .
C4 C 0.1695(10) 0.2319(8) -0.0642(5) 0.034(2) Uani 1 1 d . . .
C5 C 0.2441(10) 0.1556(7) -0.0436(6) 0.038(2) Uani 1 1 d . . .
C6 C 0.2118(9) 0.0969(7) 0.0216(5) 0.031(2) Uani 1 1 d . . .
C7 C 0.3031(9) -0.1508(7) 0.0889(6) 0.046(3) Uani 1 1 d . . .
H7A H 0.2762 -0.1941 0.1308 0.070 Uiso 1 1 calc R . .
H7B H 0.4062 -0.1252 0.0939 0.070 Uiso 1 1 calc R . .
H7C H 0.2648 -0.1976 0.0387 0.070 Uiso 1 1 calc R . .
C8 C 0.3289(11) 0.2268(9) -0.1399(6) 0.052(3) Uani 1 1 d . . .
H8A H 0.3854 0.2447 -0.1793 0.062 Uiso 1 1 calc R . .
C11 C 0.1894(11) 0.3712(8) -0.1601(6) 0.064(3) Uani 1 1 d . . .
H11A H 0.1104 0.3883 -0.1378 0.095 Uiso 1 1 calc R . .
H11B H 0.1625 0.3496 -0.2163 0.095 Uiso 1 1 calc R . .
H11C H 0.2713 0.4371 -0.1493 0.095 Uiso 1 1 calc R . .
C1A C 0.1402(10) 0.3824(7) 0.1630(6) 0.039(2) Uani 1 1 d . . .
C2A C 0.2819(10) 0.3897(8) 0.1518(7) 0.052(3) Uani 1 1 d . . .
H2AA H 0.3291 0.3406 0.1732 0.063 Uiso 1 1 calc R . .
C3A C 0.3516(11) 0.4707(9) 0.1086(8) 0.070(4) Uani 1 1 d . . .
H3AA H 0.4452 0.4740 0.1004 0.084 Uiso 1 1 calc R . .
C4A C 0.2868(13) 0.5459(9) 0.0777(7) 0.073(4) Uani 1 1 d . . .
H4AA H 0.3361 0.6010 0.0500 0.087 Uiso 1 1 calc R . .
C5A C 0.1456(12) 0.5381(9) 0.0886(7) 0.063(3) Uani 1 1 d . . .
H5AA H 0.0990 0.5877 0.0674 0.076 Uiso 1 1 calc R . .
C6A C 0.0755(11) 0.4582(8) 0.1301(6) 0.046(3) Uani 1 1 d . . .
H6AA H -0.0190 0.4544 0.1368 0.055 Uiso 1 1 calc R . .
C1B C -0.1418(9) 0.2563(8) 0.1911(5) 0.032(2) Uani 1 1 d . . .
C2B C -0.2065(10) 0.3411(8) 0.2148(5) 0.039(2) Uani 1 1 d . . .
H2BA H -0.1517 0.4083 0.2461 0.047 Uiso 1 1 calc R . .
C3B C -0.3541(10) 0.3237(9) 0.1910(6) 0.044(3) Uani 1 1 d . . .
H3BA H -0.3977 0.3783 0.2090 0.053 Uiso 1 1 calc R . .
C4B C -0.4344(10) 0.2292(9) 0.1426(7) 0.057(3) Uani 1 1 d . . .
H4BA H -0.5308 0.2217 0.1249 0.069 Uiso 1 1 calc R . .
C5B C -0.3746(10) 0.1439(8) 0.1194(6) 0.046(3) Uani 1 1 d . . .
H5BA H -0.4305 0.0776 0.0875 0.056 Uiso 1 1 calc R . .
C6B C -0.2301(9) 0.1588(8) 0.1443(5) 0.037(2) Uani 1 1 d . . .
H6BA H -0.1902 0.1007 0.1290 0.044 Uiso 1 1 calc R . .
C1C C 0.0935(11) 0.3436(8) 0.3186(6) 0.044(3) Uani 1 1 d . . .
C2C C 0.2375(11) 0.4068(9) 0.3457(7) 0.055(3) Uani 1 1 d . . .
H2CA H 0.3045 0.4185 0.3109 0.066 Uiso 1 1 calc R . .
C3C C 0.2775(15) 0.4511(10) 0.4249(9) 0.078(5) Uani 1 1 d . . .
H3CA H 0.3727 0.4919 0.4434 0.094 Uiso 1 1 calc R . .
C4C C 0.1800(19) 0.4362(12) 0.4763(8) 0.094(6) Uani 1 1 d . . .
H4CA H 0.2095 0.4658 0.5295 0.113 Uiso 1 1 calc R . .
C5C C 0.0402(16) 0.3784(11) 0.4503(7) 0.080(4) Uani 1 1 d . . .
H5CA H -0.0262 0.3713 0.4855 0.096 Uiso 1 1 calc R . .
C6C C -0.0048(12) 0.3296(9) 0.3717(7) 0.055(3) Uani 1 1 d . . .
H6CA H -0.1001 0.2878 0.3547 0.066 Uiso 1 1 calc R . .
C1D C -0.0430(9) 0.0590(8) 0.3498(6) 0.037(2) Uani 1 1 d . . .
C2D C -0.1705(9) 0.0181(8) 0.2964(6) 0.042(3) Uani 1 1 d . . .
H2DA H -0.1651 -0.0024 0.2435 0.050 Uiso 1 1 calc R . .
C3D C -0.3022(11) 0.0070(9) 0.3184(7) 0.058(3) Uani 1 1 d . . .
H3DA H -0.3849 -0.0245 0.2815 0.070 Uiso 1 1 calc R . .
C4D C -0.3130(12) 0.0420(9) 0.3945(7) 0.058(3) Uani 1 1 d . . .
H4DA H -0.4031 0.0350 0.4097 0.070 Uiso 1 1 calc R . .
C5D C -0.1893(11) 0.0883(9) 0.4496(7) 0.058(3) Uani 1 1 d . . .
H5DA H -0.1969 0.1133 0.5014 0.070 Uiso 1 1 calc R . .
C6D C -0.0562(11) 0.0972(8) 0.4281(6) 0.048(3) Uani 1 1 d . . .
H6DA H 0.0259 0.1287 0.4654 0.058 Uiso 1 1 calc R . .
C1E C 0.2835(9) 0.1536(7) 0.3716(6) 0.034(2) Uani 1 1 d . . .
C2E C 0.3938(10) 0.2151(8) 0.3385(6) 0.043(3) Uani 1 1 d . . .
H2EA H 0.3822 0.2172 0.2842 0.052 Uiso 1 1 calc R . .
C3E C 0.5206(11) 0.2735(9) 0.3843(7) 0.062(4) Uani 1 1 d . . .
H3EA H 0.5936 0.3165 0.3607 0.074 Uiso 1 1 calc R . .
C4E C 0.5437(12) 0.2710(9) 0.4620(8) 0.063(4) Uani 1 1 d . . .
H4EA H 0.6324 0.3102 0.4918 0.076 Uiso 1 1 calc R . .
C5E C 0.4371(12) 0.2110(10) 0.4973(7) 0.064(4) Uani 1 1 d . . .
H5EA H 0.4520 0.2107 0.5518 0.077 Uiso 1 1 calc R . .
C6E C 0.3073(11) 0.1504(9) 0.4535(7) 0.056(3) Uani 1 1 d . . .
H6EA H 0.2354 0.1075 0.4779 0.067 Uiso 1 1 calc R . .
C1F C 0.1410(10) -0.0777(8) 0.3192(5) 0.039(2) Uani 1 1 d . . .
C2F C 0.0290(12) -0.1674(9) 0.3309(6) 0.053(3) Uani 1 1 d . . .
H2FA H -0.0617 -0.1571 0.3332 0.064 Uiso 1 1 calc R . .
C3F C 0.0514(14) -0.2732(9) 0.3394(7) 0.072(4) Uani 1 1 d . . .
H3FA H -0.0236 -0.3329 0.3485 0.087 Uiso 1 1 calc R . .
C4F C 0.1846(15) -0.2888(10) 0.3344(7) 0.072(4) Uani 1 1 d . . .
H4FA H 0.1993 -0.3593 0.3403 0.086 Uiso 1 1 calc R . .
C5F C 0.2964(13) -0.2021(11) 0.3207(6) 0.066(4) Uani 1 1 d . . .
H5FA H 0.3857 -0.2138 0.3161 0.079 Uiso 1 1 calc R . .
C6F C 0.2734(10) -0.0961(8) 0.3139(5) 0.045(3) Uani 1 1 d . . .
H6FA H 0.3493 -0.0364 0.3057 0.054 Uiso 1 1 calc R . .
N4 N 0.3842(12) 0.3811(8) -0.3201(6) 0.102(5) Uani 1 1 d D . .
O1 O 0.492(2) 0.365(2) -0.2825(16) 0.137(15) Uiso 0.41(2) 1 d PD . .
O2 O 0.374(3) 0.4753(15) -0.3228(16) 0.125(12) Uiso 0.41(2) 1 d PD . .
O3 O 0.285(2) 0.2954(17) -0.3484(16) 0.112(11) Uiso 0.41(2) 1 d PD . .
O1A O 0.5054(18) 0.4205(17) -0.3352(17) 0.208(14) Uiso 0.59(2) 1 d PD . .
O2A O 0.2977(18) 0.4388(13) -0.3279(9) 0.080(6) Uiso 0.59(2) 1 d PD . .
O3A O 0.3440(18) 0.2793(10) -0.3177(10) 0.075(6) Uiso 0.59(2) 1 d PD . .
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 2.011(7) . ?
Pt N1 2.124(7) . ?
Pt P2 2.281(3) . ?
Pt P1 2.311(3) . ?
P1 C1B 1.804(8) . ?
P1 C1C 1.819(10) . ?
P1 C1A 1.826(9) . ?
P2 C1D 1.800(9) . ?
P2 C1E 1.827(9) . ?
P2 C1F 1.821(9) . ?
N1 C2 1.349(9) . ?
N1 C6 1.397(10) . ?
N2 C3 1.279(11) . ?
N3 C2 1.304(11) . ?
N3 C4 1.351(10) . ?
N6 C6 1.319(9) . ?
N6 C3 1.358(11) . ?
N7 C8 1.317(11) . ?
N7 C5 1.378(11) . ?
N9 C4 1.341(10) . ?
N9 C8 1.352(11) . ?
N9 C11 1.457(10) . ?
C3 C7 1.509(10) . ?
C4 C5 1.378(11) . ?
C5 C6 1.417(12) . ?
C1A C6A 1.386(11) . ?
C1A C2A 1.397(11) . ?
C2A C3A 1.386(13) . ?
C3A C4A 1.367(12) . ?
C4A C5A 1.390(13) . ?
C5A C6A 1.359(13) . ?
C1B C6B 1.385(11) . ?
C1B C2B 1.403(11) . ?
C2B C3B 1.401(11) . ?
C3B C4B 1.349(13) . ?
C4B C5B 1.374(11) . ?
C5B C6B 1.380(10) . ?
C1C C6C 1.389(13) . ?
C1C C2C 1.409(12) . ?
C2C C3C 1.382(15) . ?
C3C C4C 1.362(17) . ?
C4C C5C 1.356(17) . ?
C5C C6C 1.389(14) . ?
C1D C2D 1.393(11) . ?
C1D C6D 1.410(13) . ?
C2D C3D 1.357(12) . ?
C3D C4D 1.358(14) . ?
C4D C5D 1.389(13) . ?
C5D C6D 1.369(12) . ?
C1E C2E 1.362(11) . ?
C1E C6E 1.406(13) . ?
C2E C3E 1.359(12) . ?
C3E C4E 1.333(14) . ?
C4E C5E 1.352(14) . ?
C5E C6E 1.372(13) . ?
C1F C2F 1.383(12) . ?
C1F C6F 1.379(11) . ?
C2F C3F 1.395(13) . ?
C3F C4F 1.372(14) . ?
C4F C5F 1.369(14) . ?
C5F C6F 1.394(12) . ?
N4 O2 1.194(12) . ?
N4 O3A 1.216(11) . ?
N4 O1A 1.222(12) . ?
N4 O1 1.235(12) . ?
N4 O3 1.235(12) . ?
N4 O2A 1.242(10) . ?
