data_4060110
_journal_name_full 'Organometallics'
_journal_year    2005
_chemical_formula_sum    'C30 H20 F12 N O P Pt'
_chemical_formula_weight          864.53
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    'P -1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    9.6483(8)
_cell_length_b                    12.0183(9)
_cell_length_c                    13.4404(11)
_cell_angle_alpha                 91.3790(15)
_cell_angle_beta                  107.0130(14)
_cell_angle_gamma                 98.4040(15)
_cell_volume                      1470.6(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        iregblok
_exptl_crystal_colour             gold
_exptl_crystal_size_max           .28
_exptl_crystal_size_mid           .23
_exptl_crystal_size_min           .20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.952
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              832
_exptl_absorpt_coefficient_mu     4.928
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker P4'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             9734
_diffrn_reflns_av_R_equivalents   0.0138
_diffrn_reflns_av_sigmaI/netI     0.0246
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.59
_diffrn_reflns_theta_max          28.28
_reflns_number_total              6653
_reflns_number_gt                 6327
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6653
_refine_ls_number_parameters      416
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0197
_refine_ls_R_factor_gt            0.0183
_refine_ls_wR_factor_ref          0.0471
_refine_ls_wR_factor_gt           0.0464
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.010
_refine_ls_shift/su_mean          0.000
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
Pt1 Pt 0.455149(8) 0.286473(6) 0.304718(6) 0.01633(3) Uani 1 1 d . . .
P1 P 0.27214(6) 0.26654(5) 0.15501(5) 0.01725(11) Uani 1 1 d . . .
F1 F 0.8792(2) -0.11623(15) 0.51978(15) 0.0464(5) Uani 1 1 d . . .
F2 F 0.8145(2) -0.17236(17) 0.35828(16) 0.0513(5) Uani 1 1 d . . .
F3 F 0.6841(2) -0.23742(14) 0.45419(17) 0.0507(5) Uani 1 1 d . . .
F4 F 0.23766(18) -0.11137(14) 0.28719(15) 0.0424(4) Uani 1 1 d . . .
F5 F 0.28902(19) -0.05844(16) 0.14947(14) 0.0444(4) Uani 1 1 d . . .
F6 F 0.20747(16) 0.05295(13) 0.23673(15) 0.0380(4) Uani 1 1 d . . .
F7 F 0.61804(18) 0.48655(17) 0.16929(17) 0.0496(5) Uani 1 1 d . . .
F8 F 0.5946(2) 0.64178(17) 0.24085(17) 0.0553(5) Uani 1 1 d . . .
F9 F 0.4922(2) 0.60092(15) 0.07554(15) 0.0472(5) Uani 1 1 d . . .
F10 F 0.3397(2) 0.65136(13) 0.28528(14) 0.0381(4) Uani 1 1 d . . .
F11 F 0.2517(3) 0.64183(17) 0.11820(15) 0.0563(6) Uani 1 1 d . . .
F12 F 0.15586(19) 0.52422(17) 0.20712(15) 0.0450(4) Uani 1 1 d . . .
O1 O 0.4290(2) 0.45174(14) 0.28884(14) 0.0280(4) Uani 1 1 d . . .
N1 N 0.6337(2) 0.34037(17) 0.43287(15) 0.0195(4) Uani 1 1 d . . .
C2 C 0.6754(3) 0.4473(2) 0.47329(19) 0.0245(5) Uani 1 1 d . . .
H2A H 0.6135 0.4997 0.4494 0.029 Uiso 1 1 calc R . .
C3 C 0.8079(3) 0.4819(2) 0.5494(2) 0.0272(5) Uani 1 1 d . . .
H3A H 0.8335 0.5565 0.5767 0.033 Uiso 1 1 calc R . .
C4 C 0.9028(3) 0.4047(2) 0.58519(19) 0.0239(5) Uani 1 1 d . . .
C5 C 0.8563(3) 0.2939(2) 0.54326(19) 0.0237(5) Uani 1 1 d . . .
H5A H 0.9163 0.2400 0.5662 0.028 Uiso 1 1 calc R . .
C6 C 0.7220(2) 0.26258(19) 0.46790(18) 0.0188(4) Uani 1 1 d . . .
C7 C 0.6583(3) 0.14836(19) 0.41853(18) 0.0196(4) Uani 1 1 d . . .
C8 C 0.7364(3) 0.0601(2) 0.44934(19) 0.0236(5) Uani 1 1 d . . .
H8A H 0.8297 0.0744 0.4972 0.028 Uiso 1 1 calc R . .
C9 C 0.6750(3) -0.0493(2) 0.4085(2) 0.0240(5) Uani 1 1 d . . .
C10 C 0.5320(3) -0.0698(2) 0.3435(2) 0.0250(5) Uani 1 1 d . . .
H10A H 0.4871 -0.1434 0.3201 0.030 Uiso 1 1 calc R . .
C11 C 0.4539(3) 0.0196(2) 0.31247(19) 0.0204(5) Uani 1 1 d . . .
C12 C 0.5146(2) 0.13413(19) 0.34333(18) 0.0178(4) Uani 1 1 d . . .
C13 C 1.0505(3) 0.4378(3) 0.6661(2) 0.0340(6) Uani 1 1 d . . .
H13A H 1.1258 0.4173 0.6392 0.051 Uiso 1 1 calc R . .
H13B H 1.0514 0.3994 0.7280 0.051 Uiso 1 1 calc R . .
H13C H 1.0683 0.5178 0.6825 0.051 Uiso 1 1 calc R . .
C14 C 0.7621(3) -0.1434(2) 0.4351(2) 0.0321(6) Uani 1 1 d . . .
C15 C 0.2985(3) -0.0222(2) 0.2471(2) 0.0259(5) Uani 1 1 d . . .
C16 C 0.3073(3) 0.40491(19) 0.10198(18) 0.0210(5) Uani 1 1 d . . .
H16A H 0.3678 0.4000 0.0562 0.025 Uiso 1 1 calc R . .
H16B H 0.2151 0.4261 0.0616 0.025 Uiso 1 1 calc R . .
C17 C 0.3862(3) 0.49495(19) 0.19246(18) 0.0202(5) Uani 1 1 d . . .
C18 C 0.5233(3) 0.5574(2) 0.1698(2) 0.0327(6) Uani 1 1 d . . .
C19 C 0.2842(3) 0.5791(2) 0.2010(2) 0.0296(6) Uani 1 1 d . . .
C20 C 0.2680(3) 0.17284(19) 0.04600(18) 0.0200(4) Uani 1 1 d . . .
C21 C 0.4029(3) 0.1698(2) 0.0283(2) 0.0278(5) Uani 1 1 d . . .
H21A H 0.4880 0.2106 0.0740 0.033 Uiso 1 1 calc R . .
C22 C 0.4112(3) 0.1065(2) -0.0565(2) 0.0316(6) Uani 1 1 d . . .
H22A H 0.5015 0.1058 -0.0681 0.038 Uiso 1 1 calc R . .
C23 C 0.2859(3) 0.0445(2) -0.1238(2) 0.0342(6) Uani 1 1 d . . .
H23A H 0.2914 0.0024 -0.1811 0.041 Uiso 1 1 calc R . .
C24 C 0.1523(3) 0.0449(3) -0.1060(2) 0.0402(7) Uani 1 1 d . . .
H24A H 0.0681 0.0020 -0.1508 0.048 Uiso 1 1 calc R . .
C25 C 0.1424(3) 0.1091(2) -0.0217(2) 0.0319(6) Uani 1 1 d . . .
H25A H 0.0518 0.1094 -0.0105 0.038 Uiso 1 1 calc R . .
C26 C 0.0891(2) 0.2585(2) 0.16945(18) 0.0202(5) Uani 1 1 d . . .
C27 C 0.0738(3) 0.24109(19) 0.26795(18) 0.0206(5) Uani 1 1 d . . .
H27A H 0.1546 0.2298 0.3225 0.025 Uiso 1 1 calc R . .
C28 C -0.0610(3) 0.2404(2) 0.2855(2) 0.0250(5) Uani 1 1 d . . .
H28A H -0.0704 0.2278 0.3514 0.030 Uiso 1 1 calc R . .
C29 C -0.1818(3) 0.2585(2) 0.2049(2) 0.0279(5) Uani 1 1 d . . .
H29A H -0.2722 0.2580 0.2166 0.033 Uiso 1 1 calc R . .
C30 C -0.1671(3) 0.2773(3) 0.1071(2) 0.0333(6) Uani 1 1 d . . .
H30A H -0.2479 0.2900 0.0532 0.040 Uiso 1 1 calc R . .
C31 C -0.0324(3) 0.2774(2) 0.0887(2) 0.0295(6) Uani 1 1 d . . .
H31A H -0.0234 0.2901 0.0227 0.035 Uiso 1 1 calc R . .
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
Pt1 0.01424(5) 0.01776(5) 0.01594(5) 0.00144(3) 0.00231(3) 0.00374(3)
P1 0.0128(3) 0.0218(3) 0.0165(3) 0.0020(2) 0.0034(2) 0.0026(2)
F1 0.0456(10) 0.0377(9) 0.0439(10) 0.0059(8) -0.0112(8) 0.0194(8)
F2 0.0610(12) 0.0554(11) 0.0491(11) 0.0078(9) 0.0200(10) 0.0389(10)
F3 0.0504(11) 0.0263(8) 0.0730(14) 0.0189(9) 0.0108(10) 0.0118(8)
F4 0.0271(9) 0.0311(8) 0.0623(12) 0.0159(8) 0.0068(8) -0.0053(7)
F5 0.0331(9) 0.0576(11) 0.0340(9) -0.0123(8) -0.0004(7) 0.0046(8)
F6 0.0175(7) 0.0254(8) 0.0660(12) -0.0005(8) 0.0042(7) 0.0046(6)
F7 0.0226(8) 0.0582(12) 0.0680(13) -0.0146(10) 0.0147(8) 0.0071(8)
F8 0.0443(11) 0.0496(11) 0.0636(13) -0.0266(10) 0.0190(10) -0.0202(9)
F9 0.0614(12) 0.0377(9) 0.0507(11) 0.0064(8) 0.0356(10) -0.0053(8)
F10 0.0517(11) 0.0263(8) 0.0418(10) -0.0006(7) 0.0195(8) 0.0128(7)
F11 0.0821(15) 0.0615(12) 0.0428(11) 0.0292(9) 0.0245(10) 0.0517(12)
F12 0.0291(9) 0.0624(12) 0.0479(11) -0.0087(9) 0.0175(8) 0.0107(8)
O1 0.0404(11) 0.0198(8) 0.0186(9) 0.0016(7) -0.0014(8) 0.0098(7)
N1 0.0173(9) 0.0232(10) 0.0167(9) 0.0000(8) 0.0023(7) 0.0047(8)
C2 0.0242(12) 0.0230(11) 0.0230(12) -0.0014(9) 0.0024(10) 0.0036(9)
C3 0.0288(13) 0.0252(12) 0.0228(13) -0.0047(10) 0.0023(10) 0.0014(10)
C4 0.0183(11) 0.0329(13) 0.0192(12) -0.0032(10) 0.0049(9) 0.0024(10)
C5 0.0177(11) 0.0316(13) 0.0212(12) 0.0006(10) 0.0034(9) 0.0074(9)
C6 0.0163(11) 0.0230(11) 0.0175(11) 0.0029(9) 0.0049(8) 0.0048(8)
C7 0.0177(11) 0.0225(11) 0.0182(11) 0.0018(9) 0.0047(9) 0.0037(9)
C8 0.0210(12) 0.0266(12) 0.0218(12) 0.0048(10) 0.0031(9) 0.0061(9)
C9 0.0260(12) 0.0237(12) 0.0235(12) 0.0070(9) 0.0062(10) 0.0094(10)
C10 0.0263(13) 0.0198(11) 0.0278(13) 0.0030(10) 0.0063(10) 0.0043(9)
C11 0.0170(11) 0.0226(11) 0.0216(11) 0.0028(9) 0.0051(9) 0.0041(9)
C12 0.0171(11) 0.0203(10) 0.0172(11) 0.0039(9) 0.0061(8) 0.0046(8)
C13 0.0219(13) 0.0439(16) 0.0291(14) -0.0082(12) -0.0014(11) 0.0035(11)
C14 0.0347(15) 0.0280(13) 0.0318(15) 0.0064(11) 0.0036(12) 0.0120(11)
C15 0.0222(12) 0.0186(11) 0.0352(14) 0.0019(10) 0.0064(10) 0.0027(9)
C16 0.0193(11) 0.0244(11) 0.0182(11) 0.0041(9) 0.0040(9) 0.0028(9)
C17 0.0204(11) 0.0206(11) 0.0197(11) 0.0045(9) 0.0045(9) 0.0064(9)
C18 0.0297(14) 0.0287(13) 0.0395(16) -0.0076(12) 0.0136(12) -0.0014(11)
C19 0.0347(15) 0.0318(13) 0.0266(13) 0.0069(11) 0.0105(11) 0.0157(11)
C20 0.0177(11) 0.0232(11) 0.0186(11) 0.0010(9) 0.0055(9) 0.0017(9)
C21 0.0204(12) 0.0302(13) 0.0315(14) -0.0037(11) 0.0072(10) 0.0025(10)
C22 0.0290(14) 0.0314(14) 0.0393(16) -0.0038(12) 0.0196(12) 0.0024(11)
C23 0.0424(17) 0.0341(14) 0.0272(14) -0.0065(11) 0.0143(12) 0.0029(12)
C24 0.0324(15) 0.0480(17) 0.0326(16) -0.0141(13) 0.0057(12) -0.0068(13)
C25 0.0204(12) 0.0404(15) 0.0312(14) -0.0083(12) 0.0077(11) -0.0051(11)
C26 0.0153(11) 0.0242(11) 0.0211(11) 0.0030(9) 0.0055(9) 0.0030(8)
C27 0.0180(11) 0.0233(11) 0.0190(11) 0.0011(9) 0.0033(9) 0.0034(9)
C28 0.0251(12) 0.0301(13) 0.0233(12) 0.0041(10) 0.0114(10) 0.0061(10)
C29 0.0166(12) 0.0369(14) 0.0333(14) 0.0048(11) 0.0113(10) 0.0058(10)
C30 0.0176(12) 0.0519(17) 0.0302(14) 0.0126(12) 0.0045(10) 0.0084(11)
C31 0.0198(12) 0.0466(16) 0.0234(13) 0.0106(11) 0.0071(10) 0.0062(11)