#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060110.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_4060110
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049211t
_journal_year                    2005
_chemical_formula_sum            'C30 H20 F12 N O P Pt'
_chemical_formula_weight         864.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.3790(15)
_cell_angle_beta                 107.0130(14)
_cell_angle_gamma                98.4040(15)
_cell_formula_units_Z            2
_cell_length_a                   9.6483(8)
_cell_length_b                   12.0183(9)
_cell_length_c                   13.4404(11)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1470.6(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9734
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregblok
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.4728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                6327
_reflns_number_total             6653
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060110
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
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 . .
