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#$Date: 2025-01-07 17:13:36 +0200 (Tue, 07 Jan 2025) $
#$Revision: 297179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204583.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_7204583
loop_
_publ_author_name
'Che, Chi-Ming'
'Hou, Yuan-Jun'
'Chan, Michael C. W.'
'Guo, Jianhua'
'Liu, Yu'
'Wang, Yue'
_publ_section_title
;
 [meso-Tetrakis(pentafluorophenyl)porphyrinato]platinum(II) as an efficient,
 oxidation-resistant red phosphor: spectroscopic properties and applications
 in organic light-emitting diodes
;
_journal_coden_ASTM              JMACEP
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1362
_journal_page_last               1366
_journal_paper_doi               10.1039/b212204a
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         'C44 H8.67 F20 N4 O0.33 Pt'
_chemical_formula_sum            'C44 H8.67 F20 N4 O0.33 Pt'
_chemical_formula_weight         1173.64
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.309(17)
_cell_angle_beta                 88.309(17)
_cell_angle_gamma                88.309(17)
_cell_formula_units_Z            3
_cell_length_a                   14.2727(16)
_cell_length_b                   14.2727(16)
_cell_length_c                   14.2727(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2903.8(6)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Marresearch imaging plate mar300'
_diffrn_measurement_method       Oscillation
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19190
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.764
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2780
_reflns_number_total             3553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212204a.txt
_cod_data_source_block           mar137
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7204583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 0.5000 0.5000 0.0000 0.05716(14) Uani 1 2 d S . .
F1 F 0.4844(3) 0.1261(2) 0.0770(3) 0.0997(10) Uani 1 1 d . . .
F2 F 0.4123(4) -0.0428(3) 0.0844(4) 0.157(2) Uani 1 1 d . . .
F3 F 0.2447(4) -0.0713(3) 0.0063(4) 0.179(2) Uani 1 1 d . . .
F4 F 0.1505(4) 0.0749(5) -0.0763(4) 0.190(3) Uani 1 1 d . . .
F5 F 0.2243(3) 0.2458(3) -0.0834(3) 0.1389(16) Uani 1 1 d . . .
F6 F 0.1815(3) 0.6696(4) 0.1513(4) 0.1353(17) Uani 1 1 d . . .
F7 F 0.0661(3) 0.7309(4) 0.2908(5) 0.181(2) Uani 1 1 d . . .
F8 F 0.1105(3) 0.6925(3) 0.4722(4) 0.168(2) Uani 1 1 d . . .
F9 F 0.2642(4) 0.5868(4) 0.5112(3) 0.158(2) Uani 1 1 d . . .
F10 F 0.3789(3) 0.5249(3) 0.3713(3) 0.1271(14) Uani 1 1 d . . .
N1 N 0.3947(2) 0.4380(3) 0.0740(3) 0.0580(9) Uani 1 1 d . . .
N2 N 0.4799(3) 0.6162(3) 0.0758(3) 0.0582(9) Uani 1 1 d . . .
C1 C 0.3986(3) 0.2867(3) -0.0030(3) 0.0597(11) Uani 1 1 d . . .
C2 C 0.3622(3) 0.3497(3) 0.0612(3) 0.0608(11) Uani 1 1 d . . .
C3 C 0.2868(3) 0.3325(4) 0.1279(4) 0.0703(13) Uani 1 1 d . . .
H3 H 0.2530 0.2779 0.1344 0.084 Uiso 1 1 calc R . .
C4 C 0.2740(4) 0.4095(3) 0.1791(4) 0.0708(13) Uani 1 1 d . . .
H4 H 0.2296 0.4180 0.2274 0.085 Uiso 1 1 calc R . .
C5 C 0.3413(3) 0.4762(3) 0.1455(3) 0.0625(12) Uani 1 1 d . . .
C6 C 0.3496(3) 0.5654(3) 0.1802(3) 0.0654(12) Uani 1 1 d . . .
C7 C 0.4138(3) 0.6298(3) 0.1474(4) 0.0651(12) Uani 1 1 d . . .
C8 C 0.4247(4) 0.7217(4) 0.1834(4) 0.0752(14) Uani 1 1 d . . .
H8 H 0.3894 0.7481 0.2323 0.090 Uiso 1 1 calc R . .
C9 C 0.4937(4) 0.7624(4) 0.1351(4) 0.0734(14) Uani 1 1 d . . .
H9 H 0.5151 0.8225 0.1434 0.088 Uiso 1 1 calc R . .
C10 C 0.5295(3) 0.6967(3) 0.0674(3) 0.0617(11) Uani 1 1 d . . .
C11 C 0.3566(4) 0.1916(3) -0.0028(3) 0.0693(13) Uani 1 1 d . . .
C12 C 0.4011(4) 0.1149(4) 0.0389(4) 0.0767(14) Uani 1 1 d . . .
C13 C 0.3645(6) 0.0285(4) 0.0432(5) 0.101(2) Uani 1 1 d . . .
C14 C 0.2827(7) 0.0148(5) 0.0037(7) 0.123(3) Uani 1 1 d . . .
C15 C 0.2327(6) 0.0874(7) -0.0386(6) 0.121(3) Uani 1 1 d . . .
C16 C 0.2722(4) 0.1753(5) -0.0420(5) 0.0920(17) Uani 1 1 d . . .
C17 C 0.2833(4) 0.5957(4) 0.2572(4) 0.0757(14) Uani 1 1 d . . .
C18 C 0.2023(5) 0.6473(4) 0.2388(6) 0.0980(19) Uani 1 1 d . . .
C19 C 0.1433(6) 0.6801(5) 0.3088(8) 0.124(3) Uani 1 1 d . . .
C20 C 0.1646(7) 0.6595(6) 0.3998(9) 0.132(4) Uani 1 1 d . . .
C21 C 0.2421(7) 0.6074(5) 0.4222(5) 0.112(2) Uani 1 1 d . . .
C22 C 0.3012(5) 0.5754(4) 0.3495(5) 0.0950(19) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.0000 0.309(17) Uani 1 6 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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 Pt1 N2 180.00(17) . 4_665 ?
N2 Pt1 N1 89.89(14) . . ?
N2 Pt1 N1 90.11(14) 4_665 . ?
N2 Pt1 N1 90.11(14) . 4_665 ?
N2 Pt1 N1 89.89(14) 4_665 4_665 ?
N1 Pt1 N1 180.0(3) . 4_665 ?
C5 N1 C2 106.9(4) . . ?
C5 N1 Pt1 126.8(3) . . ?
C2 N1 Pt1 126.4(3) . . ?
C10 N2 C7 106.5(4) . . ?
C10 N2 Pt1 126.8(3) . . ?
C7 N2 Pt1 126.7(3) . . ?
C10 C1 C2 125.8(4) 4_665 . ?
C10 C1 C11 116.8(4) 4_665 . ?
C2 C1 C11 117.4(4) . . ?
N1 C2 C1 125.4(4) . . ?
N1 C2 C3 108.8(4) . . ?
C1 C2 C3 125.8(5) . . ?
C4 C3 C2 107.8(4) . . ?
C3 C4 C5 107.3(4) . . ?
N1 C5 C6 126.0(4) . . ?
N1 C5 C4 109.3(4) . . ?
C6 C5 C4 124.8(4) . . ?
C7 C6 C5 124.8(4) . . ?
C7 C6 C17 116.8(4) . . ?
C5 C6 C17 118.4(4) . . ?
C6 C7 N2 125.9(4) . . ?
C6 C7 C8 125.7(5) . . ?
N2 C7 C8 108.5(4) . . ?
C9 C8 C7 108.3(5) . . ?
C8 C9 C10 107.4(5) . . ?
N2 C10 C1 125.5(4) . 4_665 ?
N2 C10 C9 109.4(4) . . ?
C1 C10 C9 125.1(4) 4_665 . ?
C16 C11 C12 115.9(5) . . ?
C16 C11 C1 123.1(5) . . ?
C12 C11 C1 121.1(5) . . ?
F1 C12 C13 118.3(6) . . ?
F1 C12 C11 118.6(5) . . ?
C13 C12 C11 123.1(6) . . ?
C14 C13 F2 120.8(7) . . ?
C14 C13 C12 119.6(7) . . ?
F2 C13 C12 119.6(8) . . ?
C13 C14 F3 120.8(10) . . ?
C13 C14 C15 121.4(7) . . ?
F3 C14 C15 117.8(9) . . ?
F4 C15 C14 121.9(8) . . ?
F4 C15 C16 120.4(9) . . ?
C14 C15 C16 117.7(7) . . ?
F5 C16 C11 119.7(6) . . ?
F5 C16 C15 117.9(7) . . ?
C11 C16 C15 122.4(7) . . ?
C22 C17 C18 116.9(6) . . ?
C22 C17 C6 121.5(5) . . ?
C18 C17 C6 121.6(6) . . ?
F6 C18 C19 117.8(8) . . ?
F6 C18 C17 119.8(6) . . ?
C19 C18 C17 122.3(8) . . ?
F7 C19 C20 119.0(8) . . ?
F7 C19 C18 122.2(10) . . ?
C20 C19 C18 118.8(8) . . ?
C21 C20 F8 116.9(11) . . ?
C21 C20 C19 121.5(7) . . ?
F8 C20 C19 121.5(10) . . ?
F9 C21 C20 122.3(8) . . ?
F9 C21 C22 119.3(9) . . ?
C20 C21 C22 118.4(8) . . ?
F10 C22 C17 119.4(5) . . ?
F10 C22 C21 118.6(7) . . ?
C17 C22 C21 122.0(7) . . ?
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 N2 2.015(4) . ?
Pt1 N2 2.015(4) 4_665 ?
Pt1 N1 2.021(4) . ?
Pt1 N1 2.021(4) 4_665 ?
F1 C12 1.338(7) . ?
F2 C13 1.341(8) . ?
F3 C14 1.356(7) . ?
F4 C15 1.324(9) . ?
F5 C16 1.333(8) . ?
F6 C18 1.320(9) . ?
F7 C19 1.328(10) . ?
F8 C20 1.357(8) . ?
F9 C21 1.340(10) . ?
F10 C22 1.344(8) . ?
N1 C5 1.373(6) . ?
N1 C2 1.376(6) . ?
N2 C10 1.368(6) . ?
N2 C7 1.385(6) . ?
C1 C10 1.378(7) 4_665 ?
C1 C2 1.382(7) . ?
C1 C11 1.499(7) . ?
C2 C3 1.437(7) . ?
C3 C4 1.343(7) . ?
C4 C5 1.435(7) . ?
C5 C6 1.389(7) . ?
C6 C7 1.379(7) . ?
C6 C17 1.495(7) . ?
C7 C8 1.438(7) . ?
C8 C9 1.323(7) . ?
C9 C10 1.440(7) . ?
C10 C1 1.378(7) 4_665 ?
C11 C16 1.372(8) . ?
C11 C12 1.379(7) . ?
C12 C13 1.352(8) . ?
C13 C14 1.334(11) . ?
C14 C15 1.375(12) . ?
C15 C16 1.389(10) . ?
C17 C22 1.370(9) . ?
C17 C18 1.379(9) . ?
C18 C19 1.372(10) . ?
C19 C20 1.365(13) . ?
C20 C21 1.356(13) . ?
C21 C22 1.397(9) . ?
