#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004560.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_7004560
loop_
_publ_author_name
'Chang, Sheng-Yuan'
'Cheng, Yi-Ming'
'Chi, Yun'
'Lin, Yi-Chih'
'Jiang, Chang-Ming'
'Lee, Gene-Hsiang'
'Chou, Pi-Tai'
_publ_section_title
;
 Emissive Pt(ii) complexes bearing both cyclometalated ligand and
 2-pyridyl hexafluoropropoxide ancillary chelate
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6901
_journal_page_last               6911
_journal_paper_doi               10.1039/b808602h
_journal_year                    2008
_chemical_formula_sum            'C22 H13 F6 N3 O Pt'
_chemical_formula_weight         644.44
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.759(2)
_cell_angle_beta                 98.064(2)
_cell_angle_gamma                99.111(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3387(7)
_cell_length_b                   11.4663(11)
_cell_length_c                   12.3233(12)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.24
_cell_volume                     994.09(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12850
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    7.134
_exptl_absorpt_correction_T_max  0.5991
_exptl_absorpt_correction_T_min  0.1415
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                4297
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808602h.txt
_cod_data_source_block           4a
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004560
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 0.253529(16) 0.293364(11) 0.865324(9) 0.02408(5) Uani 1 1 d . . .
O1 O 0.2658(4) 0.2076(2) 0.7074(2) 0.0375(6) Uani 1 1 d . . .
N1 N 0.2265(4) 0.1430(2) 0.9273(2) 0.0259(6) Uani 1 1 d . . .
N2 N 0.2358(4) -0.0650(3) 0.8983(2) 0.0332(6) Uani 1 1 d . . .
N3 N 0.2977(4) 0.4364(3) 0.7892(2) 0.0270(6) Uani 1 1 d . . .
C1 C 0.2199(4) 0.3591(3) 1.0198(3) 0.0250(6) Uani 1 1 d . . .
C2 C 0.1931(5) 0.4742(3) 1.0668(3) 0.0309(7) Uani 1 1 d . . .
H2 H 0.2026 0.5353 1.0234 0.037 Uiso 1 1 calc R . .
C3 C 0.1540(5) 0.5023(3) 1.1728(3) 0.0332(8) Uani 1 1 d . . .
H3 H 0.1411 0.5822 1.2018 0.040 Uiso 1 1 calc R . .
C4 C 0.1330(5) 0.4157(3) 1.2378(3) 0.0326(8) Uani 1 1 d . . .
H4 H 0.1048 0.4356 1.3109 0.039 Uiso 1 1 calc R . .
C5 C 0.1536(5) 0.2998(3) 1.1956(3) 0.0298(7) Uani 1 1 d . . .
H5 H 0.1347 0.2388 1.2385 0.036 Uiso 1 1 calc R . .
C6 C 0.2022(4) 0.2724(3) 1.0896(3) 0.0238(6) Uani 1 1 d . . .
C7 C 0.2271(4) 0.1532(3) 1.0374(3) 0.0247(6) Uani 1 1 d . . .
C8 C 0.2546(4) 0.0515(3) 1.0863(3) 0.0265(7) Uani 1 1 d . . .
C9 C 0.2954(5) 0.0532(3) 1.2023(3) 0.0344(8) Uani 1 1 d . . .
H9 H 0.3044 0.1264 1.2539 0.041 Uiso 1 1 calc R . .
C10 C 0.3219(5) -0.0481(4) 1.2413(3) 0.0415(9) Uani 1 1 d . . .
H10 H 0.3500 -0.0450 1.3195 0.050 Uiso 1 1 calc R . .
C11 C 0.3080(5) -0.1564(3) 1.1668(3) 0.0417(9) Uani 1 1 d . . .
H11 H 0.3224 -0.2273 1.1948 0.050 Uiso 1 1 calc R . .
C12 C 0.2742(5) -0.1618(3) 1.0547(3) 0.0380(8) Uani 1 1 d . . .
H12 H 0.2651 -0.2362 1.0049 0.046 Uiso 1 1 calc R . .
C13 C 0.2524(5) -0.0573(3) 1.0119(3) 0.0289(7) Uani 1 1 d . . .
C14 C 0.2298(5) 0.0349(3) 0.8629(3) 0.0312(7) Uani 1 1 d . . .
H14 H 0.2276 0.0323 0.7853 0.037 Uiso 1 1 calc R . .
C15 C 0.3456(5) 0.5524(3) 0.8395(3) 0.0316(7) Uani 1 1 d . . .
H15 H 0.3732 0.5717 0.9188 0.038 Uiso 1 1 calc R . .
C16 C 0.3566(5) 0.6453(3) 0.7813(3) 0.0365(8) Uani 1 1 d . . .
H16 H 0.3879 0.7268 0.8199 0.044 Uiso 1 1 calc R . .
C17 C 0.3215(5) 0.6178(4) 0.6661(3) 0.0402(9) Uani 1 1 d . . .
H17 H 0.3244 0.6800 0.6239 0.048 Uiso 1 1 calc R . .
C18 C 0.2823(5) 0.4986(4) 0.6131(3) 0.0380(9) Uani 1 1 d . . .
H18 H 0.2628 0.4780 0.5338 0.046 Uiso 1 1 calc R . .
C19 C 0.2714(4) 0.4087(3) 0.6757(3) 0.0295(7) Uani 1 1 d . . .
C20 C 0.2358(5) 0.2734(3) 0.6273(3) 0.0316(8) Uani 1 1 d . . .
C21 C 0.0321(5) 0.2340(4) 0.5654(3) 0.0417(9) Uani 1 1 d . . .
C22 C 0.3739(6) 0.2474(4) 0.5464(3) 0.0476(10) Uani 1 1 d . . .
F1 F -0.0858(3) 0.2525(3) 0.6358(2) 0.0637(7) Uani 1 1 d . . .
F2 F -0.0084(4) 0.1188(2) 0.5181(2) 0.0717(8) Uani 1 1 d . . .
F3 F -0.0109(4) 0.2943(3) 0.4842(2) 0.0703(8) Uani 1 1 d . . .
F4 F 0.5475(3) 0.2980(3) 0.5941(2) 0.0736(9) Uani 1 1 d . . .
F5 F 0.3405(4) 0.2897(3) 0.45110(18) 0.0611(7) Uani 1 1 d . . .
F6 F 0.3692(4) 0.1304(3) 0.5152(2) 0.0694(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt N1 79.87(12) . . ?
C1 Pt N3 106.27(12) . . ?
N1 Pt N3 173.23(10) . . ?
C1 Pt O1 173.08(11) . . ?
N1 Pt O1 94.50(10) . . ?
N3 Pt O1 79.56(10) . . ?
C20 O1 Pt 114.5(2) . . ?
C7 N1 C14 120.5(3) . . ?
C7 N1 Pt 118.1(2) . . ?
C14 N1 Pt 121.0(2) . . ?
C14 N2 C13 116.1(3) . . ?
C15 N3 C19 118.4(3) . . ?
C15 N3 Pt 126.5(2) . . ?
C19 N3 Pt 115.1(2) . . ?
C2 C1 C6 115.3(3) . . ?
C2 C1 Pt 130.0(2) . . ?
C6 C1 Pt 114.4(2) . . ?
C3 C2 C1 122.8(3) . . ?
C2 C3 C4 120.8(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 C7 124.3(3) . . ?
C1 C6 C7 113.8(3) . . ?
N1 C7 C8 117.9(3) . . ?
N1 C7 C6 112.3(3) . . ?
C8 C7 C6 129.8(3) . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C7 125.3(3) . . ?
C13 C8 C7 116.7(3) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 120.8(3) . . ?
C11 C12 C13 120.3(4) . . ?
N2 C13 C12 118.0(3) . . ?
N2 C13 C8 122.5(3) . . ?
C12 C13 C8 119.5(3) . . ?
N2 C14 N1 125.7(3) . . ?
N3 C15 C16 122.9(3) . . ?
C17 C16 C15 118.8(4) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 C19 119.9(3) . . ?
N3 C19 C18 120.9(3) . . ?
N3 C19 C20 114.1(3) . . ?
C18 C19 C20 125.0(3) . . ?
O1 C20 C19 112.3(3) . . ?
O1 C20 C21 109.5(3) . . ?
C19 C20 C21 108.8(3) . . ?
O1 C20 C22 106.4(3) . . ?
C19 C20 C22 109.4(3) . . ?
C21 C20 C22 110.5(3) . . ?
F2 C21 F1 107.3(3) . . ?
F2 C21 F3 106.2(3) . . ?
F1 C21 F3 106.1(3) . . ?
F2 C21 C20 112.7(3) . . ?
F1 C21 C20 110.3(3) . . ?
F3 C21 C20 113.8(3) . . ?
F4 C22 F6 107.7(4) . . ?
F4 C22 F5 106.3(4) . . ?
F6 C22 F5 106.0(3) . . ?
F4 C22 C20 110.6(3) . . ?
F6 C22 C20 112.0(4) . . ?
F5 C22 C20 113.8(3) . . ?
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 C1 1.989(3) . ?
Pt N1 1.994(3) . ?
Pt N3 2.028(3) . ?
Pt O1 2.047(2) . ?
O1 C20 1.355(4) . ?
N1 C7 1.341(4) . ?
N1 C14 1.360(4) . ?
N2 C14 1.298(4) . ?
N2 C13 1.374(4) . ?
N3 C15 1.336(5) . ?
N3 C19 1.360(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.424(4) . ?
C2 C3 1.373(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.400(4) . ?
C6 C7 1.459(4) . ?
C7 C8 1.429(4) . ?
C8 C9 1.415(5) . ?
C8 C13 1.414(5) . ?
C9 C10 1.361(5) . ?
C10 C11 1.393(6) . ?
C11 C12 1.358(5) . ?
C12 C13 1.411(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.378(6) . ?
C18 C19 1.389(5) . ?
C19 C20 1.531(5) . ?
C20 C21 1.540(5) . ?
C20 C22 1.546(5) . ?
C21 F2 1.319(5) . ?
C21 F1 1.323(5) . ?
C21 F3 1.340(5) . ?
C22 F4 1.321(5) . ?
C22 F6 1.324(5) . ?
C22 F5 1.351(4) . ?
