#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004558.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_7004558
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            'C19 H12 F6 N2 O Pt'
_chemical_formula_weight         593.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.748(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2684(4)
_cell_length_b                   15.7447(10)
_cell_length_c                   15.5024(9)
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.59
_cell_volume                     1772.04(18)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17608
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    7.992
_exptl_absorpt_correction_T_max  0.5020
_exptl_absorpt_correction_T_min  0.2399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00150(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+0.2037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3489
_reflns_number_total             4076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808602h.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.86473(2) 0.368646(9) 0.549619(10) 0.02939(7) Uani 1 1 d . . .
O1 O 0.8602(4) 0.28793(17) 0.44319(17) 0.0390(7) Uani 1 1 d . . .
N1 N 0.9866(5) 0.2636(2) 0.6031(2) 0.0322(8) Uani 1 1 d . . .
N2 N 0.7615(4) 0.4681(2) 0.4846(2) 0.0304(7) Uani 1 1 d . . .
C1 C 1.0855(6) 0.2610(3) 0.6785(3) 0.0415(11) Uani 1 1 d . . .
H1A H 1.0925 0.3099 0.7122 0.050 Uiso 1 1 calc R . .
C2 C 1.1769(7) 0.1896(3) 0.7084(3) 0.0507(13) Uani 1 1 d . . .
H2A H 1.2427 0.1902 0.7613 0.061 Uiso 1 1 calc R . .
C3 C 1.1693(8) 0.1173(3) 0.6587(3) 0.0565(14) Uani 1 1 d . . .
H3A H 1.2298 0.0681 0.6771 0.068 Uiso 1 1 calc R . .
C4 C 1.0702(7) 0.1196(3) 0.5811(3) 0.0499(13) Uani 1 1 d . . .
H4A H 1.0620 0.0711 0.5469 0.060 Uiso 1 1 calc R . .
C5 C 0.9831(6) 0.1928(3) 0.5536(3) 0.0363(10) Uani 1 1 d . . .
C6 C 0.8818(6) 0.2046(2) 0.4648(3) 0.0363(10) Uani 1 1 d . . .
C7 C 0.6909(8) 0.1621(3) 0.4666(3) 0.0513(13) Uani 1 1 d . . .
C8 C 0.9944(8) 0.1638(3) 0.3935(3) 0.0478(12) Uani 1 1 d . . .
C9 C 0.7072(6) 0.4644(3) 0.4001(3) 0.0405(10) Uani 1 1 d . . .
H9A H 0.7198 0.4136 0.3704 0.049 Uiso 1 1 calc R . .
C10 C 0.6343(6) 0.5335(3) 0.3572(3) 0.0423(11) Uani 1 1 d . . .
H10A H 0.6000 0.5297 0.2987 0.051 Uiso 1 1 calc R . .
C11 C 0.6120(6) 0.6082(3) 0.4009(3) 0.0462(12) Uani 1 1 d . . .
H11A H 0.5588 0.6551 0.3731 0.055 Uiso 1 1 calc R . .
C12 C 0.6697(6) 0.6125(3) 0.4865(3) 0.0400(10) Uani 1 1 d . . .
H12A H 0.6579 0.6631 0.5166 0.048 Uiso 1 1 calc R . .
C13 C 0.7451(5) 0.5423(2) 0.5280(3) 0.0327(9) Uani 1 1 d . . .
C14 C 0.8005(6) 0.5344(3) 0.6196(3) 0.0353(10) Uani 1 1 d . . .
C15 C 0.7923(7) 0.6016(3) 0.6777(3) 0.0492(12) Uani 1 1 d . . .
H15A H 0.7641 0.6560 0.6578 0.059 Uiso 1 1 calc R . .
C16 C 0.8261(7) 0.5871(3) 0.7648(3) 0.0573(14) Uani 1 1 d . . .
H16A H 0.8243 0.6320 0.8038 0.069 Uiso 1 1 calc R . .
C17 C 0.8622(7) 0.5064(4) 0.7932(3) 0.0565(13) Uani 1 1 d . . .
H17A H 0.8789 0.4960 0.8522 0.068 Uiso 1 1 calc R . .
C18 C 0.8742(6) 0.4401(3) 0.7358(3) 0.0452(11) Uani 1 1 d . . .
H18A H 0.8988 0.3859 0.7571 0.054 Uiso 1 1 calc R . .
C19 C 0.8508(5) 0.4515(3) 0.6462(3) 0.0331(9) Uani 1 1 d . . .
F1 F 0.5907(4) 0.1976(2) 0.5270(2) 0.0694(9) Uani 1 1 d . . .
F2 F 0.5956(5) 0.1694(3) 0.3920(2) 0.0871(11) Uani 1 1 d . . .
F3 F 0.6973(5) 0.07878(19) 0.4857(2) 0.0745(9) Uani 1 1 d . . .
F4 F 0.9305(5) 0.18477(19) 0.31522(17) 0.0693(9) Uani 1 1 d . . .
F5 F 0.9991(5) 0.07875(16) 0.39576(19) 0.0683(9) Uani 1 1 d . . .
F6 F 1.1699(4) 0.18958(19) 0.4012(2) 0.0675(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
N2 Pt C19 80.44(15) . . ?
N2 Pt N1 173.13(13) . . ?
C19 Pt N1 105.22(15) . . ?
N2 Pt O1 95.03(12) . . ?
C19 Pt O1 174.94(14) . . ?
N1 Pt O1 79.45(12) . . ?
C6 O1 Pt 113.3(2) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Pt 125.8(3) . . ?
C5 N1 Pt 116.3(3) . . ?
C9 N2 C13 119.3(3) . . ?
C9 N2 Pt 122.9(3) . . ?
C13 N2 Pt 117.8(3) . . ?
N1 C1 C2 123.2(4) . . ?
C3 C2 C1 118.9(4) . . ?
C4 C3 C2 118.4(4) . . ?
C5 C4 C3 120.6(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 113.7(3) . . ?
C4 C5 C6 124.9(4) . . ?
O1 C6 C5 112.4(3) . . ?
O1 C6 C7 109.3(4) . . ?
C5 C6 C7 108.9(4) . . ?
O1 C6 C8 106.4(3) . . ?
C5 C6 C8 110.0(4) . . ?
C7 C6 C8 109.9(4) . . ?
F2 C7 F1 107.2(5) . . ?
F2 C7 F3 106.8(4) . . ?
F1 C7 F3 105.5(4) . . ?
F2 C7 C6 112.3(4) . . ?
F1 C7 C6 110.6(4) . . ?
F3 C7 C6 114.0(4) . . ?
F4 C8 F5 106.3(4) . . ?
F4 C8 F6 107.4(4) . . ?
F5 C8 F6 106.1(4) . . ?
F4 C8 C6 112.2(4) . . ?
F5 C8 C6 114.2(4) . . ?
F6 C8 C6 110.2(4) . . ?
N2 C9 C10 121.7(4) . . ?
C9 C10 C11 119.6(4) . . ?
C10 C11 C12 118.8(4) . . ?
C11 C12 C13 120.5(4) . . ?
N2 C13 C12 120.1(4) . . ?
N2 C13 C14 112.4(3) . . ?
C12 C13 C14 127.3(4) . . ?
C15 C14 C19 122.2(4) . . ?
C15 C14 C13 123.0(4) . . ?
C19 C14 C13 114.7(4) . . ?
C16 C15 C14 119.7(5) . . ?
C17 C16 C15 119.4(5) . . ?
C16 C17 C18 120.9(5) . . ?
C17 C18 C19 122.4(4) . . ?
C18 C19 C14 115.1(4) . . ?
C18 C19 Pt 130.8(3) . . ?
C14 C19 Pt 114.1(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 N2 1.989(3) . ?
Pt C19 1.992(4) . ?
Pt N1 2.033(3) . ?
Pt O1 2.082(3) . ?
O1 C6 1.361(4) . ?
N1 C1 1.343(5) . ?
N1 C5 1.353(5) . ?
N2 C9 1.351(5) . ?
N2 C13 1.357(5) . ?
C1 C2 1.375(6) . ?
C2 C3 1.374(7) . ?
C3 C4 1.372(7) . ?
C4 C5 1.373(6) . ?
C5 C6 1.542(5) . ?
C6 C7 1.542(7) . ?
C6 C8 1.546(6) . ?
C7 F2 1.324(5) . ?
C7 F1 1.337(6) . ?
C7 F3 1.345(6) . ?
C8 F4 1.320(5) . ?
C8 F5 1.340(5) . ?
C8 F6 1.339(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.372(6) . ?
C11 C12 1.373(7) . ?
C12 C13 1.380(6) . ?
C13 C14 1.462(6) . ?
C14 C15 1.393(6) . ?
C14 C19 1.412(6) . ?
C15 C16 1.380(7) . ?
C16 C17 1.368(7) . ?
C17 C18 1.377(6) . ?
C18 C19 1.402(6) . ?
