#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000040.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_8000040
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            592
_publ_section_title
;
 Preparation, Characterization, and Electroluminescence Characteristics
 of \a-Diimine-type Platinum(II) Complexes with Perfluorinated Phenyl
 Groups as Ligands
;
_chemical_formula_sum 'C36 H16 F10 N2 Pt'
loop_
_publ_author_name
 'Jun-ichi Nishida'
 'Akihiro Maruyama'
 'Takeshi Iwata'
 'Yoshiro Yamashita'
_cell_measurement_temperature  296.2
_cell_length_a       13.919(5)
_cell_length_b       16.383(6)
_cell_length_c       14.994(7)
_cell_angle_alpha    90
_cell_angle_beta     105.39(3)
_cell_angle_gamma    90
_cell_volume          3296.55
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,1/2+y,1/2-z
 -x,-y,-z
 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Pt(1) ? 0.12912(2) 0.02000(2) 0.82533(1) 1.00 0.03914(7) Uani d .
F(1) ? 0.1820(3) 0.2108(3) 0.8440(3) 1.00 0.065(1) Uani d .
F(2) ? 0.3579(4) 0.2869(3) 0.8963(4) 1.00 0.098(2) Uani d .
F(3) ? 0.5312(4) 0.2027(4) 0.9250(5) 1.00 0.123(2) Uani d .
F(4) ? 0.5263(4) 0.0397(4) 0.9069(5) 1.00 0.113(2) Uani d .
F(5) ? 0.3532(4) -0.0430(3) 0.8556(4) 1.00 0.078(2) Uani d .
F(6) ? -0.0294(3) 0.1502(3) 0.7139(3) 1.00 0.069(1) Uani d .
F(7) ? -0.0819(3) 0.1949(3) 0.5364(3) 1.00 0.073(1) Uani d .
F(8) ? 0.0170(4) 0.1331(3) 0.4167(3) 1.00 0.073(1) Uani d .
F(9) ? 0.1668(4) 0.0243(3) 0.4798(3) 1.00 0.077(2) Uani d .
F(10) ? 0.2149(4) -0.0239(3) 0.6537(3) 1.00 0.069(1) Uani d .
N(1) ? 0.1592(4) -0.0319(3) 0.9567(3) 1.00 0.041(1) Uani d .
N(2) ? -0.0028(3) -0.0430(3) 0.8172(3) 1.00 0.039(1) Uani d .
C(1) ? 0.0846(4) -0.0798(3) 0.9714(4) 1.00 0.037(1) Uani d .
C(2) ? 0.2435(5) -0.0271(4) 1.0256(5) 1.00 0.051(2) Uani d .
C(3) ? 0.2588(5) -0.0716(4) 1.1063(4) 1.00 0.050(2) Uani d .
C(4) ? 0.1859(4) -0.1220(4) 1.1227(4) 1.00 0.041(2) Uani d .
C(5) ? 0.0925(4) -0.1227(4) 1.0536(4) 1.00 0.038(1) Uani d .
C(6) ? 0.0054(4) -0.1631(4) 1.0643(4) 1.00 0.043(2) Uani d .
C(7) ? -0.0792(4) -0.1655(4) 0.9954(4) 1.00 0.045(2) Uani d .
C(8) ? -0.0863(4) -0.1278(4) 0.9073(4) 1.00 0.040(1) Uani d .
C(9) ? -0.1729(4) -0.1311(4) 0.8306(4) 1.00 0.041(2) Uani d .
C(10) ? -0.1690(4) -0.0895(4) 0.7524(4) 1.00 0.048(2) Uani d .
C(11) ? -0.0841(4) -0.0460(4) 0.7476(4) 1.00 0.044(2) Uani d .
C(12) ? -0.0037(4) -0.0833(4) 0.8970(4) 1.00 0.038(1) Uani d .
C(13) ? 0.2088(4) -0.1722(4) 1.2064(4) 1.00 0.044(2) Uani d .
C(14) ? 0.2567(5) -0.1380(5) 1.2925(4) 1.00 0.054(2) Uani d .
C(15) ? 0.2813(6) -0.1857(6) 1.3702(5) 1.00 0.069(2) Uani d .
C(16) ? 0.2594(7) -0.2691(6) 1.3640(5) 1.00 0.073(3) Uani d .
C(17) ? 0.2129(6) -0.3031(5) 1.2812(5) 1.00 0.069(2) Uani d .
C(18) ? 0.1871(5) -0.2547(5) 1.2021(5) 1.00 0.056(2) Uani d .
C(19) ? -0.2638(4) -0.1767(4) 0.8361(4) 1.00 0.047(2) Uani d .
C(20) ? -0.2595(5) -0.2600(5) 0.8558(5) 1.00 0.059(2) Uani d .
C(21) ? -0.3441(7) -0.3018(6) 0.8599(7) 1.00 0.084(3) Uani d .
C(22) ? -0.4351(6) -0.2605(7) 0.8435(8) 1.00 0.094(4) Uani d .
C(23) ? -0.4398(6) -0.1797(7) 0.8225(9) 1.00 0.101(4) Uani d .
C(24) ? -0.3558(5) -0.1365(6) 0.8184(6) 1.00 0.069(2) Uani d .
C(25) ? 0.2588(5) 0.0817(4) 0.8488(4) 1.00 0.048(2) Uani d .
C(26) ? 0.2672(5) 0.1648(5) 0.8603(5) 1.00 0.053(2) Uani d .
C(27) ? 0.3574(6) 0.2055(5) 0.8861(5) 1.00 0.065(2) Uani d .
C(28) ? 0.4427(6) 0.1627(7) 0.8998(6) 1.00 0.077(3) Uani d .
C(29) ? 0.4406(5) 0.0825(6) 0.8909(6) 1.00 0.073(3) Uani d .
C(30) ? 0.3503(6) 0.0462(6) 0.8619(6) 1.00 0.076(3) Uani d .
C(31) ? 0.0945(4) 0.0588(4) 0.6934(4) 1.00 0.044(2) Uani d .
C(32) ? 0.0216(5) 0.1155(4) 0.6575(4) 1.00 0.049(2) Uani d .
C(33) ? -0.0066(5) 0.1406(5) 0.5657(4) 1.00 0.051(2) Uani d .
C(34) ? 0.0418(5) 0.1099(5) 0.5058(4) 1.00 0.052(2) Uani d .
C(35) ? 0.1186(5) 0.0542(5) 0.5379(4) 1.00 0.053(2) Uani d .
C(36) ? 0.1425(5) 0.0302(4) 0.6300(5) 1.00 0.049(2) Uani d .
H(1) ? 0.2950 0.0082 1.0179 1.00 0.0594 Uiso calc .
H(2) ? 0.3211 -0.0673 1.1515 1.00 0.0589 Uiso calc .
H(3) ? 0.0066 -0.1881 1.1214 1.00 0.0503 Uiso calc .
H(4) ? -0.1360 -0.1926 1.0054 1.00 0.0549 Uiso calc .
H(5) ? -0.2262 -0.0897 0.7003 1.00 0.0585 Uiso calc .
H(6) ? -0.0843 -0.0182 0.6916 1.00 0.0529 Uiso calc .
H(7) ? 0.2715 -0.0818 1.2971 1.00 0.0648 Uiso calc .
H(8) ? 0.3139 -0.1623 1.4280 1.00 0.0859 Uiso calc .
H(9) ? 0.2762 -0.3024 1.4186 1.00 0.0910 Uiso calc .
H(10) ? 0.1993 -0.3603 1.2769 1.00 0.0833 Uiso calc .
H(11) ? 0.1537 -0.2786 1.1448 1.00 0.0681 Uiso calc .
H(12) ? -0.1971 -0.2879 0.8672 1.00 0.0716 Uiso calc .
H(13) ? -0.3401 -0.3583 0.8738 1.00 0.1032 Uiso calc .
H(14) ? -0.4935 -0.2891 0.8457 1.00 0.1153 Uiso calc .
H(15) ? -0.5020 -0.1520 0.8102 1.00 0.1203 Uiso calc .
H(16) ? -0.3600 -0.0803 0.8031 1.00 0.0838 Uiso calc .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt(1) 0.0360(1) 0.0498(2) 0.0319(1) 0.00412(9) 0.00945(10) 0.00013(10)
F(1) 0.068(3) 0.060(3) 0.071(3) 0.006(2) 0.023(2) 0.003(2)
F(2) 0.112(4) 0.076(3) 0.097(4) 0.002(3) 0.015(3) -0.034(3)
F(3) 0.066(3) 0.143(6) 0.142(5) 0.023(4) -0.005(3) -0.055(4)
F(4) 0.039(2) 0.149(6) 0.149(6) 0.021(5) 0.018(3) 0.001(3)
F(5) 0.060(3) 0.065(3) 0.113(4) 0.004(3) 0.026(3) 0.008(2)
F(6) 0.064(2) 0.101(3) 0.049(2) 0.012(2) 0.026(2) 0.029(2)
F(7) 0.065(3) 0.098(3) 0.057(2) 0.027(2) 0.018(2) 0.027(3)
F(8) 0.090(3) 0.093(3) 0.033(2) 0.014(2) 0.013(2) 0.012(3)
F(9) 0.093(4) 0.099(4) 0.048(2) 0.002(2) 0.034(3) 0.020(3)
F(10) 0.077(3) 0.082(3) 0.050(2) 0.005(2) 0.021(2) 0.026(2)
N(1) 0.038(2) 0.048(3) 0.035(2) 0.003(2) 0.009(2) -0.001(2)
N(2) 0.037(2) 0.051(3) 0.031(2) 0.000(2) 0.010(2) 0.002(2)
C(1) 0.035(3) 0.045(3) 0.034(3) -0.002(2) 0.013(2) 0.001(2)
C(2) 0.043(3) 0.065(4) 0.043(3) 0.008(3) 0.009(3) -0.008(3)
C(3) 0.041(3) 0.067(4) 0.036(3) 0.005(3) 0.003(3) -0.003(3)
C(4) 0.039(3) 0.051(3) 0.033(3) -0.001(2) 0.008(2) 0.003(3)
C(5) 0.039(3) 0.045(3) 0.032(3) -0.001(2) 0.011(2) 0.001(2)
C(6) 0.043(3) 0.057(4) 0.032(3) 0.004(3) 0.015(2) -0.002(3)
C(7) 0.042(3) 0.060(4) 0.037(3) 0.001(3) 0.014(3) -0.003(3)
C(8) 0.034(3) 0.053(3) 0.034(3) -0.003(2) 0.012(2) 0.001(2)
C(9) 0.035(3) 0.052(4) 0.038(3) -0.004(3) 0.011(2) 0.000(2)
C(10) 0.040(3) 0.065(4) 0.036(3) 0.002(3) 0.004(3) -0.001(3)
C(11) 0.038(3) 0.059(4) 0.031(3) 0.003(3) 0.003(2) -0.002(3)
C(12) 0.036(3) 0.048(3) 0.030(3) -0.002(2) 0.009(2) 0.001(2)
C(13) 0.039(3) 0.056(4) 0.035(3) 0.006(3) 0.006(2) 0.003(3)
C(14) 0.057(4) 0.059(4) 0.039(3) 0.002(3) 0.002(3) -0.001(3)
C(15) 0.074(5) 0.086(6) 0.036(3) 0.006(3) -0.001(3) -0.010(4)
C(16) 0.078(5) 0.084(6) 0.050(4) 0.024(4) 0.002(4) -0.002(4)
C(17) 0.073(5) 0.063(5) 0.062(4) 0.014(4) 0.003(4) -0.006(4)
C(18) 0.061(4) 0.059(4) 0.044(3) 0.003(3) 0.006(3) 0.002(3)
C(19) 0.036(3) 0.068(4) 0.036(3) -0.004(3) 0.008(2) -0.005(3)
C(20) 0.045(3) 0.069(5) 0.063(4) 0.002(4) 0.012(3) -0.006(3)
C(21) 0.075(5) 0.091(7) 0.085(6) 0.007(5) 0.021(5) -0.031(5)
C(22) 0.047(4) 0.112(9) 0.129(9) 0.000(7) 0.033(5) -0.016(5)
C(23) 0.037(4) 0.101(8) 0.17(1) -0.016(7) 0.032(5) -0.001(4)
C(24) 0.042(4) 0.069(5) 0.092(6) -0.004(4) 0.009(4) -0.002(3)
C(25) 0.043(3) 0.064(4) 0.038(3) 0.007(3) 0.011(3) -0.004(3)
C(26) 0.053(4) 0.062(4) 0.044(3) 0.004(3) 0.014(3) -0.006(3)
C(27) 0.070(5) 0.063(5) 0.057(4) 0.002(4) 0.011(4) -0.023(4)
C(28) 0.045(4) 0.105(7) 0.072(5) 0.009(5) -0.002(4) -0.030(4)
C(29) 0.036(3) 0.096(7) 0.086(6) 0.018(5) 0.010(4) -0.010(4)
C(30) 0.058(4) 0.101(7) 0.073(5) 0.029(5) 0.024(4) 0.010(5)
C(31) 0.044(3) 0.055(4) 0.034(3) 0.003(3) 0.012(2) 0.000(3)
C(32) 0.045(3) 0.067(4) 0.040(3) 0.005(3) 0.018(3) -0.002(3)
C(33) 0.047(3) 0.065(4) 0.039(3) 0.012(3) 0.010(3) 0.003(3)
C(34) 0.055(4) 0.066(4) 0.034(3) 0.009(3) 0.008(3) -0.004(3)
C(35) 0.058(4) 0.067(4) 0.038(3) -0.005(3) 0.021(3) -0.004(4)
C(36) 0.050(4) 0.055(4) 0.040(3) 0.005(3) 0.011(3) 0.007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt(1) N(1) 2.083(5)
Pt(1) N(2) 2.082(5)
Pt(1) C(25) 2.016(6)
Pt(1) C(31) 2.011(6)
F(1) C(26) 1.371(8)
F(2) C(27) 1.342(10)
F(3) C(28) 1.357(8)
F(4) C(29) 1.349(10)
F(5) C(30) 1.46(1)
F(6) C(32) 1.364(8)
F(7) C(33) 1.356(8)
F(8) C(34) 1.343(7)
F(9) C(35) 1.325(8)
F(10) C(36) 1.318(8)
N(1) C(1) 1.366(7)
N(1) C(2) 1.345(8)
N(2) C(11) 1.321(7)
N(2) C(12) 1.369(7)
C(1) C(5) 1.397(8)
C(1) C(12) 1.425(7)
C(2) C(3) 1.379(9)
C(3) C(4) 1.380(9)
C(4) C(5) 1.431(7)
C(4) C(13) 1.463(8)
C(5) C(6) 1.428(8)
C(6) C(7) 1.345(8)
C(7) C(8) 1.437(8)
C(8) C(9) 1.429(8)
C(8) C(12) 1.405(8)
C(9) C(10) 1.369(9)
C(9) C(19) 1.490(8)
C(10) C(11) 1.399(9)
C(13) C(14) 1.404(8)
C(13) C(18) 1.38(1)
C(14) C(15) 1.369(10)
C(15) C(16) 1.40(1)
C(16) C(17) 1.36(1)
C(17) C(18) 1.394(10)
C(19) C(20) 1.40(1)
C(19) C(24) 1.401(10)
C(20) C(21) 1.38(1)
C(21) C(22) 1.40(1)
C(22) C(23) 1.36(2)
C(23) C(24) 1.38(1)
C(25) C(26) 1.373(10)
C(25) C(30) 1.37(1)
C(26) C(27) 1.383(10)
C(27) C(28) 1.35(1)
C(28) C(29) 1.32(1)
C(29) C(30) 1.35(1)
C(31) C(32) 1.376(9)
C(31) C(36) 1.381(9)
C(32) C(33) 1.390(8)
C(33) C(34) 1.354(10)
C(34) C(35) 1.39(1)
C(35) C(36) 1.388(9)