#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310838.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_4310838
loop_
_publ_author_name
'Stuart A. Willison'
'Hershel Jude'
'Ryan M. Antonelli'
'Jeffrey M. Rennekamp'
'Nathan A. Eckert'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;
 A Luminescent Platinum(II) 2,6-Bis(N-pyrazolyl)pyridine Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2548
_journal_page_last               2555
_journal_paper_doi               10.1021/ic035066k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C19 H17 F6 N6 P Pt'
_chemical_formula_weight         669.45
_chemical_name_systematic
; 
(2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine)phenyl-platinum(II)
hexafluorophosphate acetonitrile solvate 
;
_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   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.057(1)
_cell_angle_beta                 104.175(1)
_cell_angle_gamma                110.046(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3620(3)
_cell_length_b                   10.7185(4)
_cell_length_c                   13.4273(5)
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.60
_cell_volume                     1072.16(7)
_computing_cell_refinement       'Bruker SAINT v6.26A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.26A'
_computing_molecular_graphics
'Bruker SHELXTL v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART6000 D8 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14810
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.690
_exptl_absorpt_correction_T_max  0.7309
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.015
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                4811
_reflns_number_total             5330
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic035066ksi20040116_115348_1.cif
_cod_data_source_block           1b
_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               4310838
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 0.786294(14) 0.499835(11) 0.572942(9) 0.02371(4) Uani 1 1 d . . .
N1 N 0.7262(3) 0.4570(3) 0.4165(2) 0.0244(5) Uani 1 1 d . . .
N2 N 0.6590(3) 0.6443(3) 0.4279(2) 0.0274(5) Uani 1 1 d . . .
N3 N 0.7045(3) 0.6496(3) 0.5357(2) 0.0264(5) Uani 1 1 d . . .
N4 N 0.8060(3) 0.2803(3) 0.4462(2) 0.0281(5) Uani 1 1 d . . .
N5 N 0.8457(3) 0.3346(3) 0.5521(2) 0.0263(5) Uani 1 1 d . . .
C2 C 0.7394(4) 0.3457(3) 0.3710(3) 0.0267(6) Uani 1 1 d . . .
C3 C 0.6914(5) 0.3087(4) 0.2625(3) 0.0358(8) Uani 1 1 d . . .
H3 H 0.7023 0.2307 0.2290 0.043 Uiso 1 1 calc R . .
C4 C 0.6270(5) 0.3904(4) 0.2056(3) 0.0400(8) Uani 1 1 d . . .
H4 H 0.5915 0.3669 0.1310 0.048 Uiso 1 1 calc R . .
C5 C 0.6121(4) 0.5074(4) 0.2540(3) 0.0366(7) Uani 1 1 d . . .
H5 H 0.5691 0.5638 0.2142 0.044 Uiso 1 1 calc R . .
C6 C 0.6628(4) 0.5355(3) 0.3614(3) 0.0294(6) Uani 1 1 d . . .
C7 C 0.6071(4) 0.7478(3) 0.4058(3) 0.0334(7) Uani 1 1 d . . .
H7 H 0.5692 0.7659 0.3381 0.040 Uiso 1 1 calc R . .
C8 C 0.6193(4) 0.8206(3) 0.4984(3) 0.0350(7) Uani 1 1 d . . .
H8 H 0.5927 0.8996 0.5080 0.042 Uiso 1 1 calc R . .
C9 C 0.6788(4) 0.7566(3) 0.5769(3) 0.0311(7) Uani 1 1 d . . .
H9 H 0.6981 0.7858 0.6496 0.037 Uiso 1 1 calc R . .
C10 C 0.8501(4) 0.1694(3) 0.4361(3) 0.0333(7) Uani 1 1 d . . .
H10 H 0.8361 0.1141 0.3719 0.040 Uiso 1 1 calc R . .
C11 C 0.9167(4) 0.1521(3) 0.5332(3) 0.0359(8) Uani 1 1 d . . .
H11 H 0.9584 0.0828 0.5505 0.043 Uiso 1 1 calc R . .
C12 C 0.9128(4) 0.2566(3) 0.6037(3) 0.0319(7) Uani 1 1 d . . .
H12 H 0.9526 0.2694 0.6780 0.038 Uiso 1 1 calc R . .
C13 C 0.8301(4) 0.5372(3) 0.7289(2) 0.0284(6) Uani 1 1 d . . .
C14 C 0.8930(4) 0.6703(3) 0.7887(3) 0.0355(7) Uani 1 1 d . . .
H14 H 0.9328 0.7452 0.7565 0.043 Uiso 1 1 calc R . .
C15 C 0.8981(5) 0.6946(4) 0.8934(3) 0.0436(9) Uani 1 1 d . . .
H15 H 0.9370 0.7853 0.9308 0.052 Uiso 1 1 calc R . .
C16 C 0.8472(6) 0.5880(4) 0.9435(3) 0.0485(10) Uani 1 1 d . . .
H16 H 0.8499 0.6050 1.0149 0.058 Uiso 1 1 calc R . .
C17 C 0.7920(5) 0.4561(4) 0.8887(3) 0.0427(8) Uani 1 1 d . . .
H17 H 0.7596 0.3823 0.9230 0.051 Uiso 1 1 calc R . .
C18 C 0.7841(4) 0.4315(3) 0.7830(3) 0.0329(7) Uani 1 1 d . . .
H18 H 0.7465 0.3405 0.7467 0.039 Uiso 1 1 calc R . .
P1 P 1.19976(13) 0.10231(9) 0.84038(7) 0.0360(2) Uani 1 1 d . . .
F1 F 1.1325(4) 0.2247(2) 0.83248(19) 0.0594(7) Uani 1 1 d . A .
F2 F 1.2656(3) -0.0209(2) 0.8447(2) 0.0540(6) Uani 1 1 d . A .
F3A F 1.0008(13) 0.0016(10) 0.8272(11) 0.086(4) Uani 0.45 1 d P A 1
F4A F 1.2648(18) 0.1440(11) 0.9582(6) 0.106(5) Uani 0.55 1 d P A 1
F5A F 1.1304(10) 0.0631(7) 0.7133(5) 0.0747(19) Uani 0.65 1 d P A 1
F6A F 1.3865(7) 0.1980(5) 0.8278(5) 0.0653(15) Uani 0.70 1 d P A 1
F3B F 1.0629(11) 0.0359(9) 0.8991(8) 0.083(3) Uani 0.55 1 d P A 2
F4B F 1.3437(18) 0.1820(13) 0.9541(10) 0.093(5) Uani 0.45 1 d P A 2
F5B F 1.049(2) 0.0103(12) 0.7403(9) 0.087(5) Uani 0.35 1 d P A 2
F6B F 1.321(2) 0.1531(14) 0.7750(14) 0.108(7) Uani 0.30 1 d P A 2
N6 N 0.5765(5) 1.0225(4) 0.6834(3) 0.0486(8) Uani 1 1 d . . .
C19 C 0.6279(5) 1.0382(4) 0.7718(3) 0.0382(8) Uani 1 1 d . . .
C20 C 0.6952(6) 1.0617(5) 0.8857(3) 0.0567(11) Uani 1 1 d . . .
H20A H 0.6093 1.0807 0.9167 0.085 Uiso 1 1 calc R . .
H20B H 0.8097 1.1395 0.9109 0.085 Uiso 1 1 calc R . .
H20C H 0.7120 0.9808 0.9060 0.085 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Pt1 N5 79.39(10) . . ?
N1 Pt1 C13 176.38(10) . . ?
N5 Pt1 C13 101.26(12) . . ?
N1 Pt1 N3 79.34(10) . . ?
N5 Pt1 N3 158.73(11) . . ?
C13 Pt1 N3 99.97(11) . . ?
C2 N1 C6 122.5(3) . . ?
C2 N1 Pt1 118.6(2) . . ?
C6 N1 Pt1 118.7(2) . . ?
C7 N2 N3 110.2(3) . . ?
C7 N2 C6 131.0(3) . . ?
N3 N2 C6 118.7(3) . . ?
C9 N3 N2 105.1(3) . . ?
C9 N3 Pt1 143.0(2) . . ?
N2 N3 Pt1 111.82(18) . . ?
C10 N4 N5 109.5(3) . . ?
C10 N4 C2 131.3(3) . . ?
N5 N4 C2 119.1(2) . . ?
C12 N5 N4 105.7(2) . . ?
C12 N5 Pt1 142.6(2) . . ?
N4 N5 Pt1 111.68(19) . . ?
N1 C2 C3 120.6(3) . . ?
N1 C2 N4 111.1(3) . . ?
C3 C2 N4 128.3(3) . . ?
C4 C3 C2 116.9(3) . . ?
C3 C4 C5 122.3(3) . . ?
C6 C5 C4 116.4(3) . . ?
N1 C6 C5 121.2(3) . . ?
N1 C6 N2 111.2(3) . . ?
C5 C6 N2 127.5(3) . . ?
C8 C7 N2 107.3(3) . . ?
C7 C8 C9 106.5(3) . . ?
N3 C9 C8 110.7(3) . . ?
C11 C10 N4 107.8(3) . . ?
C10 C11 C12 106.6(3) . . ?
N5 C12 C11 110.4(3) . . ?
C18 C13 C14 116.2(3) . . ?
C18 C13 Pt1 121.5(2) . . ?
C14 C13 Pt1 122.1(3) . . ?
C15 C14 C13 121.7(4) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 119.4(3) . . ?
C16 C17 C18 120.0(4) . . ?
C17 C18 C13 122.0(3) . . ?
F6B P1 F5B 90.2(9) . . ?
F6B P1 F3B 174.0(7) . . ?
F5B P1 F3B 84.3(7) . . ?
F4A P1 F3A 98.5(7) . . ?
F6B P1 F2 87.1(7) . . ?
F4A P1 F2 90.9(4) . . ?
F5B P1 F2 86.2(5) . . ?
F3B P1 F2 90.1(3) . . ?
F3A P1 F2 90.4(3) . . ?
F6B P1 F1 92.0(7) . . ?
F4A P1 F1 90.7(4) . . ?
F5B P1 F1 92.5(5) . . ?
F3B P1 F1 90.8(3) . . ?
F3A P1 F1 89.5(3) . . ?
F2 P1 F1 178.39(15) . . ?
F6B P1 F4B 97.2(9) . . ?
F5B P1 F4B 171.6(8) . . ?
F3B P1 F4B 88.1(6) . . ?
F2 P1 F4B 90.2(6) . . ?
F1 P1 F4B 91.2(6) . . ?
F4A P1 F6A 93.2(5) . . ?
F3A P1 F6A 168.2(5) . . ?
F2 P1 F6A 90.5(2) . . ?
F1 P1 F6A 89.2(2) . . ?
F4A P1 F5A 177.9(5) . . ?
F3A P1 F5A 82.3(5) . . ?
F2 P1 F5A 91.0(2) . . ?
F1 P1 F5A 87.4(2) . . ?
F6A P1 F5A 85.9(3) . . ?
N6 C19 C20 178.7(4) . . ?
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
Pt1 N1 1.999(3) . ?
Pt1 N5 2.006(2) . ?
Pt1 C13 2.007(3) . ?
Pt1 N3 2.012(3) . ?
N1 C2 1.334(4) . ?
N1 C6 1.334(4) . ?
N2 C7 1.358(4) . ?
N2 N3 1.393(4) . ?
N2 C6 1.407(4) . ?
N3 C9 1.327(4) . ?
N4 C10 1.363(4) . ?
N4 N5 1.390(4) . ?
N4 C2 1.402(4) . ?
N5 C12 1.323(4) . ?
C2 C3 1.386(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.410(5) . ?
C5 C6 1.368(5) . ?
C7 C8 1.357(5) . ?
C8 C9 1.399(5) . ?
C10 C11 1.345(5) . ?
C11 C12 1.403(5) . ?
C13 C18 1.405(5) . ?
C13 C14 1.412(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.382(6) . ?
C16 C17 1.386(5) . ?
C17 C18 1.396(5) . ?
P1 F6B 1.503(11) . ?
P1 F4A 1.503(8) . ?
P1 F5B 1.551(12) . ?
P1 F3B 1.562(8) . ?
P1 F3A 1.597(9) . ?
P1 F2 1.597(2) . ?
P1 F1 1.599(2) . ?
P1 F4B 1.621(11) . ?
P1 F6A 1.608(5) . ?
P1 F5A 1.619(6) . ?
N6 C19 1.131(5) . ?
C19 C20 1.455(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Pt1 N1 C2 3.7(2) . . . . ?
C13 Pt1 N1 C2 -96.9(17) . . . . ?
N3 Pt1 N1 C2 -176.3(2) . . . . ?
N5 Pt1 N1 C6 179.1(2) . . . . ?
C13 Pt1 N1 C6 78.5(18) . . . . ?
N3 Pt1 N1 C6 -0.9(2) . . . . ?
C7 N2 N3 C9 0.1(3) . . . . ?
C6 N2 N3 C9 -176.4(3) . . . . ?
C7 N2 N3 Pt1 -179.1(2) . . . . ?
C6 N2 N3 Pt1 4.4(3) . . . . ?
N1 Pt1 N3 C9 179.5(4) . . . . ?
N5 Pt1 N3 C9 179.5(3) . . . . ?
C13 Pt1 N3 C9 3.1(4) . . . . ?
N1 Pt1 N3 N2 -1.86(18) . . . . ?
N5 Pt1 N3 N2 -1.8(4) . . . . ?
C13 Pt1 N3 N2 -178.25(19) . . . . ?
C10 N4 N5 C12 0.1(3) . . . . ?
C2 N4 N5 C12 -177.2(3) . . . . ?
C10 N4 N5 Pt1 179.44(19) . . . . ?
C2 N4 N5 Pt1 2.1(3) . . . . ?
N1 Pt1 N5 C12 176.0(4) . . . . ?
C13 Pt1 N5 C12 -7.7(4) . . . . ?
N3 Pt1 N5 C12 176.0(3) . . . . ?
N1 Pt1 N5 N4 -2.90(18) . . . . ?
C13 Pt1 N5 N4 173.47(19) . . . . ?
N3 Pt1 N5 N4 -2.9(4) . . . . ?
C6 N1 C2 C3 1.8(4) . . . . ?
Pt1 N1 C2 C3 177.1(2) . . . . ?
C6 N1 C2 N4 -178.7(3) . . . . ?
Pt1 N1 C2 N4 -3.4(3) . . . . ?
C10 N4 C2 N1 -175.9(3) . . . . ?
N5 N4 C2 N1 0.7(4) . . . . ?
C10 N4 C2 C3 3.6(5) . . . . ?
N5 N4 C2 C3 -179.8(3) . . . . ?
N1 C2 C3 C4 -1.3(5) . . . . ?
N4 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C2 N1 C6 C5 -1.9(5) . . . . ?
Pt1 N1 C6 C5 -177.1(2) . . . . ?
C2 N1 C6 N2 178.6(2) . . . . ?
Pt1 N1 C6 N2 3.4(3) . . . . ?
C4 C5 C6 N1 1.3(5) . . . . ?
C4 C5 C6 N2 -179.3(3) . . . . ?
C7 N2 C6 N1 179.3(3) . . . . ?
N3 N2 C6 N1 -5.1(4) . . . . ?
C7 N2 C6 C5 -0.2(5) . . . . ?
N3 N2 C6 C5 175.4(3) . . . . ?
N3 N2 C7 C8 0.3(3) . . . . ?
C6 N2 C7 C8 176.2(3) . . . . ?
N2 C7 C8 C9 -0.5(4) . . . . ?
N2 N3 C9 C8 -0.4(3) . . . . ?
Pt1 N3 C9 C8 178.3(3) . . . . ?
C7 C8 C9 N3 0.6(4) . . . . ?
N5 N4 C10 C11 0.0(3) . . . . ?
C2 N4 C10 C11 176.9(3) . . . . ?
N4 C10 C11 C12 -0.1(4) . . . . ?
N4 N5 C12 C11 -0.2(3) . . . . ?
Pt1 N5 C12 C11 -179.2(3) . . . . ?
C10 C11 C12 N5 0.2(4) . . . . ?
N1 Pt1 C13 C18 61.6(18) . . . . ?
N5 Pt1 C13 C18 -38.4(3) . . . . ?
N3 Pt1 C13 C18 140.3(2) . . . . ?
N1 Pt1 C13 C14 -112.4(17) . . . . ?
N5 Pt1 C13 C14 147.7(2) . . . . ?
N3 Pt1 C13 C14 -33.7(3) . . . . ?
C18 C13 C14 C15 -3.9(5) . . . . ?
Pt1 C13 C14 C15 170.3(3) . . . . ?
C13 C14 C15 C16 2.3(5) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C14 C13 C18 C17 2.9(5) . . . . ?
Pt1 C13 C18 C17 -171.4(3) . . . . ?
