#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060109.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_4060109
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049211t
_journal_year                    2005
_chemical_formula_sum            'C21 H13 F12 N3 O Pt'
_chemical_formula_weight         746.43
_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                83.1732(18)
_cell_angle_beta                 84.3240(17)
_cell_angle_gamma                65.3389(16)
_cell_formula_units_Z            2
_cell_length_a                   10.3459(10)
_cell_length_b                   10.9225(10)
_cell_length_c                   11.2004(11)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1140.38(19)
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6591
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.271
_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    2.174
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+2.0078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                4700
_reflns_number_total             4999
_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               4060109
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 0.417403(12) -0.027384(12) 0.718638(11) 0.01854(5) Uani 1 1 d . . .
F1 F 0.6171(3) -0.2809(3) 0.4778(2) 0.0460(6) Uani 1 1 d . . .
O1 O 0.5741(3) -0.2218(2) 0.7092(3) 0.0289(6) Uani 1 1 d . . .
N1 N 0.3320(3) -0.0577(3) 0.5776(3) 0.0213(6) Uani 1 1 d . . .
C1 C 0.2874(4) 0.0162(4) 0.4745(3) 0.0266(7) Uani 1 1 d . . .
H1A H 0.2794 0.1043 0.4559 0.032 Uiso 1 1 calc R . .
F2 F 0.6156(3) -0.4760(3) 0.5211(3) 0.0552(8) Uani 1 1 d . . .
N2 N 0.3308(3) -0.1799(3) 0.5671(3) 0.0234(6) Uani 1 1 d . . .
C2 C 0.2542(4) -0.0577(4) 0.3978(3) 0.0307(8) Uani 1 1 d . . .
H2A H 0.2187 -0.0288 0.3216 0.037 Uiso 1 1 calc R . .
F3 F 0.7796(2) -0.4313(3) 0.5827(2) 0.0447(6) Uani 1 1 d . . .
C3 C 0.2852(4) -0.1812(4) 0.4590(4) 0.0301(8) Uani 1 1 d . . .
H3A H 0.2763 -0.2539 0.4309 0.036 Uiso 1 1 calc R . .
F4 F 0.5877(3) -0.5537(3) 0.7552(3) 0.0526(7) Uani 1 1 d . . .
C4 C 0.3873(4) -0.2891(4) 0.6607(3) 0.0257(7) Uani 1 1 d . . .
H4A H 0.3778 -0.3684 0.6395 0.031 Uiso 1 1 calc R . .
H4B H 0.3322 -0.2626 0.7358 0.031 Uiso 1 1 calc R . .
F5 F 0.7187(3) -0.4701(3) 0.8207(2) 0.0429(6) Uani 1 1 d . . .
C5 C 0.5475(4) -0.3255(3) 0.6790(3) 0.0224(7) Uani 1 1 d . . .
F6 F 0.4988(3) -0.4012(3) 0.8795(2) 0.0604(9) Uani 1 1 d . . .
C6 C 0.6410(4) -0.3805(4) 0.5651(3) 0.0278(7) Uani 1 1 d . . .
F7 F 0.1439(6) 0.6288(6) 0.8760(11) 0.096(3) Uani 0.692(7) 1 d P . .
F8 F -0.0544(7) 0.6217(7) 0.8671(12) 0.102(3) Uani 0.692(7) 1 d P . .
F9 F 0.0677(16) 0.6592(5) 0.7086(8) 0.137(4) Uani 0.692(7) 1 d P . .
F7' F -0.0538(19) 0.6444(14) 0.782(3) 0.096(3) Uani 0.308(7) 1 d P . .
F8' F 0.1233(16) 0.6592(15) 0.777(3) 0.102(3) Uani 0.308(7) 1 d P . .
F9' F 0.072(4) 0.5993(13) 0.9413(18) 0.137(4) Uani 0.308(7) 1 d P . .
C7 C 0.5893(4) -0.4380(4) 0.7840(4) 0.0319(8) Uani 1 1 d . . .
N8 N 0.5314(3) 0.0069(3) 0.8348(2) 0.0201(6) Uani 1 1 d . . .
C9 C 0.6548(3) -0.0865(4) 0.8764(3) 0.0226(7) Uani 1 1 d . . .
H9A H 0.6811 -0.1769 0.8649 0.027 Uiso 1 1 calc R . .
F10 F -0.0946(2) 0.2447(2) 0.7381(2) 0.0386(6) Uani 1 1 d . . .
C10 C 0.7440(4) -0.0512(4) 0.9360(3) 0.0246(7) Uani 1 1 d . . .
H10A H 0.8285 -0.1175 0.9649 0.030 Uiso 1 1 calc R . .
F11 F 0.0227(3) 0.2098(3) 0.5681(2) 0.0394(6) Uani 1 1 d . . .
C11 C 0.7060(3) 0.0842(4) 0.9522(3) 0.0217(7) Uani 1 1 d . . .
F12 F 0.0770(2) 0.0524(2) 0.7132(2) 0.0348(5) Uani 1 1 d . . .
C12 C 0.5766(3) 0.1786(3) 0.9099(3) 0.0207(6) Uani 1 1 d . . .
H12A H 0.5478 0.2697 0.9204 0.025 Uiso 1 1 calc R . .
C13 C 0.4906(3) 0.1381(3) 0.8525(3) 0.0200(6) Uani 1 1 d . . .
C14 C 0.3490(3) 0.2270(3) 0.8085(3) 0.0209(7) Uani 1 1 d . . .
C15 C 0.2830(4) 0.3617(4) 0.8308(4) 0.0270(7) Uani 1 1 d . . .
H15A H 0.3313 0.4010 0.8675 0.032 Uiso 1 1 calc R . .
C16 C 0.1434(4) 0.4380(4) 0.7979(4) 0.0311(8) Uani 1 1 d . . .
C17 C 0.0705(4) 0.3752(4) 0.7513(4) 0.0295(8) Uani 1 1 d . . .
H17A H -0.0244 0.4247 0.7337 0.035 Uiso 1 1 calc R . .
C18 C 0.1367(4) 0.2389(3) 0.7300(3) 0.0224(7) Uani 1 1 d . . .
C19 C 0.2820(3) 0.1597(3) 0.7502(3) 0.0192(6) Uani 1 1 d . . .
C20 C 0.8002(4) 0.1283(4) 1.0134(4) 0.0313(8) Uani 1 1 d . . .
H20A H 0.7565 0.2248 1.0156 0.047 Uiso 1 1 calc R . .
H20B H 0.8909 0.1024 0.9696 0.047 Uiso 1 1 calc R . .
H20C H 0.8134 0.0860 1.0941 0.047 Uiso 1 1 calc R . .
C21 C 0.0715(5) 0.5852(5) 0.8174(6) 0.0511(13) Uani 1 1 d . . .
C22 C 0.0387(4) 0.1852(4) 0.6867(3) 0.0278(8) Uani 1 1 d . . .
