#------------------------------------------------------------------------------
#$Date: 2019-08-29 11:43:59 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233559.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_7233559
loop_
_publ_author_name
'Li-Min Huang'
'Guan-Min Tu'
'Yun Chi'
'Wen-Yi Hung'
'Yo-Cheng Song'
'Mei-Rurng Tseng'
'Pi-Tai Chou'
'Gene-Hsiang Lee'
'Ken-Tsung Wong'
'Shuo-Hsien Cheng'
'Wan-Shan Tsai'
_publ_section_title
;
 Mechanoluminescent and efficient white OLEDs for Pt(II) phosphors bearing
 spatially encumbered pyridinyl pyrazolate chelates
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7582
_journal_page_last               7592
_journal_paper_doi               10.1039/C3TC31524J
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'C42 H42 F6 N6 Pt'
_chemical_formula_weight         939.91
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.7060(7)
_cell_length_b                   18.7060(7)
_cell_length_c                   29.477(2)
_cell_measurement_reflns_used    2994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.18
_cell_volume                     8932.6(8)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUEKR 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16506
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+48.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4293
_reflns_number_total             4557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-7582-2.cif
_cod_data_source_block           ic16100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8932.4(8)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7233559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.5000 1.0000 0.0000 0.02172(10) Uani 1 2 d S . .
N1 N 0.4593(3) 1.1220(2) 0.04746(15) 0.0317(9) Uani 1 1 d . . .
N2 N 0.4902(2) 1.0708(2) 0.04757(13) 0.0253(8) Uani 1 1 d . . .
N3 N 0.5511(2) 0.9750(2) 0.05382(13) 0.0245(8) Uani 1 1 d . A .
C1 C 0.4421(4) 1.2095(4) 0.1024(2) 0.0496(16) Uani 1 1 d . . .
C2 C 0.4687(3) 1.1502(3) 0.09023(18) 0.0341(11) Uani 1 1 d . A .
C3 C 0.5052(3) 1.1183(3) 0.11828(18) 0.0344(12) Uani 1 1 d . . .
H3 H 0.5181 1.1287 0.1496 0.041 Uiso 1 1 calc R A .
C4 C 0.5185(3) 1.0674(3) 0.08938(16) 0.0260(10) Uani 1 1 d . A .
C5 C 0.5535(3) 1.0144(3) 0.09339(16) 0.0257(10) Uani 1 1 d . . .
C6 C 0.5866(3) 1.0014(3) 0.13235(17) 0.0301(11) Uani 1 1 d . A .
H6 H 0.5874 1.0286 0.1598 0.036 Uiso 1 1 calc R . .
C7 C 0.6184(3) 0.9488(3) 0.13125(17) 0.0287(10) Uani 1 1 d . . .
H7 H 0.6412 0.9396 0.1579 0.034 Uiso 1 1 calc R A .
C8 C 0.6168(3) 0.9094(3) 0.09101(16) 0.0260(10) Uani 1 1 d . A .
C9 C 0.5820(3) 0.9239(3) 0.05317(17) 0.0265(10) Uani 1 1 d . . .
H9 H 0.5800 0.8966 0.0256 0.032 Uiso 1 1 calc R A .
C10 C 0.6517(3) 0.8529(3) 0.08688(16) 0.0261(10) Uani 1 1 d . . .
C11 C 0.7385(3) 0.8879(3) 0.08520(17) 0.0296(10) Uani 1 1 d . A .
C12 C 0.7695(3) 0.8343(4) 0.08084(19) 0.0383(13) Uani 1 1 d . . .
H12 H 0.8276 0.8564 0.0799 0.046 Uiso 1 1 calc R A .
C13 C 0.7183(4) 0.7502(4) 0.07781(19) 0.0394(13) Uani 1 1 d . A .
H13 H 0.7412 0.7152 0.0750 0.047 Uiso 1 1 calc R . .
C14 C 0.6340(3) 0.7168(3) 0.07890(18) 0.0332(11) Uani 1 1 d . . .
H14 H 0.5990 0.6587 0.0766 0.040 Uiso 1 1 calc R A .
C15 C 0.5994(3) 0.7676(3) 0.08332(17) 0.0294(10) Uani 1 1 d . A .
C16 C 0.7958(3) 0.9801(3) 0.0842(2) 0.0382(13) Uani 1 1 d . . .
H16 H 0.7732 1.0060 0.1052 0.046 Uiso 1 1 calc R A .
C17 C 0.8841(4) 1.0074(4) 0.0990(2) 0.0548(17) Uani 1 1 d . A .
H17A H 0.8829 0.9788 0.1271 0.082 Uiso 1 1 calc R . .
H17B H 0.9140 1.0672 0.1043 0.082 Uiso 1 1 calc R . .
H17C H 0.9119 0.9939 0.0752 0.082 Uiso 1 1 calc R . .
C18 C 0.7991(4) 1.0136(4) 0.0365(2) 0.0575(18) Uani 1 1 d . A .
H18A H 0.8229 0.9904 0.0155 0.086 Uiso 1 1 calc R . .
H18B H 0.8334 1.0739 0.0367 0.086 Uiso 1 1 calc R . .
H18C H 0.7431 0.9979 0.0266 0.086 Uiso 1 1 calc R . .
C19 C 0.5057(3) 0.7276(3) 0.0829(2) 0.0352(12) Uani 1 1 d . . .
H19 H 0.4916 0.7713 0.0901 0.042 Uiso 1 1 calc R A .
C20 C 0.4641(3) 0.6594(3) 0.1183(2) 0.0463(15) Uani 1 1 d . A .
H20A H 0.4731 0.6135 0.1105 0.069 Uiso 1 1 calc R . .
H20B H 0.4047 0.6397 0.1188 0.069 Uiso 1 1 calc R . .
H20C H 0.4878 0.6811 0.1482 0.069 Uiso 1 1 calc R . .
C21 C 0.4721(4) 0.6941(4) 0.0354(2) 0.0525(16) Uani 1 1 d . A .
H21A H 0.4959 0.7395 0.0134 0.079 Uiso 1 1 calc R . .
H21B H 0.4119 0.6689 0.0354 0.079 Uiso 1 1 calc R . .
H21C H 0.4870 0.6525 0.0270 0.079 Uiso 1 1 calc R . .
F1 F 0.3813(7) 1.2028(7) 0.0783(4) 0.084(3) Uani 0.550(6) 1 d PU A 1
F2 F 0.5017(8) 1.2875(6) 0.0934(5) 0.101(3) Uani 0.550(6) 1 d PU A 1
F3 F 0.4258(7) 1.2085(7) 0.1460(3) 0.083(2) Uani 0.550(6) 1 d PU A 1
F1' F 0.3581(8) 1.1738(7) 0.1106(5) 0.084(3) Uani 0.450(6) 1 d P A 2
F2' F 0.4494(10) 1.2623(8) 0.0694(6) 0.101(3) Uani 0.450(6) 1 d P A 2
F3' F 0.4830(9) 1.2600(9) 0.1353(4) 0.083(2) Uani 0.450(6) 1 d P A 2
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'
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
N2 Pt N2 179.999(1) 10_675 .
N2 Pt N3 79.28(15) 10_675 10_675
N2 Pt N3 100.73(15) . 10_675
N2 Pt N3 100.72(16) 10_675 .
N2 Pt N3 79.28(15) . .
N3 Pt N3 179.997(1) 10_675 .
N2 N1 C2 105.0(4) . .
N1 N2 C4 110.7(4) . .
N1 N2 Pt 133.3(3) . .
C4 N2 Pt 116.1(3) . .
C9 N3 C5 119.1(4) . .
C9 N3 Pt 125.1(3) . .
C5 N3 Pt 115.8(3) . .
F1 C1 F3' 130.4(7) . .
F1 C1 F3 110.4(8) . .
F3' C1 F3 48.1(7) . .
F1 C1 F2' 55.5(8) . .
F3' C1 F2' 101.4(9) . .
F3 C1 F2' 130.8(8) . .
F1 C1 F2 102.0(8) . .
F3' C1 F2 59.5(8) . .
F3 C1 F2 105.5(8) . .
F2' C1 F2 48.5(7) . .
F1 C1 F1' 47.1(7) . .
F3' C1 F1' 109.5(9) . .
F3 C1 F1' 68.0(8) . .
F2' C1 F1' 98.9(9) . .
F2 C1 F1' 132.9(7) . .
F1 C1 C2 113.9(6) . .
F3' C1 C2 115.6(7) . .
F3 C1 C2 113.0(6) . .
F2' C1 C2 115.4(7) . .
F2 C1 C2 111.1(7) . .
F1' C1 C2 114.1(7) . .
N1 C2 C3 112.8(4) . .
N1 C2 C1 119.9(5) . .
C3 C2 C1 127.3(5) . .
C2 C3 C4 103.0(5) . .
N2 C4 C3 108.5(4) . .
N2 C4 C5 115.4(4) . .
C3 C4 C5 136.1(5) . .
N3 C5 C6 120.7(4) . .
N3 C5 C4 113.4(4) . .
C6 C5 C4 125.9(4) . .
C7 C6 C5 119.7(5) . .
C6 C7 C8 119.7(5) . .
C9 C8 C7 118.1(4) . .
C9 C8 C10 119.0(4) . .
C7 C8 C10 122.8(4) . .
N3 C9 C8 122.7(4) . .
C15 C10 C11 120.8(5) . .
C15 C10 C8 120.5(4) . .
C11 C10 C8 118.6(4) . .
C12 C11 C10 117.6(5) . .
C12 C11 C16 120.5(5) . .
C10 C11 C16 121.7(4) . .
C13 C12 C11 121.7(5) . .
C14 C13 C12 120.3(5) . .
C13 C14 C15 120.5(5) . .
C10 C15 C14 119.1(5) . .
C10 C15 C19 122.5(4) . .
C14 C15 C19 118.4(4) . .
C11 C16 C17 114.2(5) . .
C11 C16 C18 110.2(5) . .
C17 C16 C18 108.1(5) . .
C15 C19 C20 112.7(4) . .
C15 C19 C21 110.2(5) . .
C20 C19 C21 110.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt N2 1.999(4) 10_675
Pt N2 1.999(4) .
Pt N3 2.024(4) 10_675
Pt N3 2.024(4) .
N1 N2 1.344(5) .
N1 C2 1.344(7) .
N2 C4 1.355(6) .
N3 C9 1.342(6) .
N3 C5 1.369(6) .
C1 F1 1.293(11) .
C1 F3' 1.302(14) .
C1 F3 1.320(11) .
C1 F2' 1.345(16) .
C1 F2 1.347(13) .
C1 F1' 1.386(15) .
C1 C2 1.469(7) .
C2 C3 1.383(7) .
C3 C4 1.390(7) .
C4 C5 1.440(6) .
C5 C6 1.383(7) .
C6 C7 1.382(7) .
C7 C8 1.389(7) .
C8 C9 1.385(7) .
C8 C10 1.500(6) .
C10 C15 1.397(6) .
C10 C11 1.415(6) .
C11 C12 1.394(7) .
C11 C16 1.508(7) .
C12 C13 1.375(8) .
C13 C14 1.375(7) .
C14 C15 1.398(6) .
C15 C19 1.523(7) .
C16 C17 1.527(8) .
C16 C18 1.530(8) .
C19 C20 1.526(8) .
C19 C21 1.534(8) .
