Supplementary material (ESI) for J. Mater. Chem.
This journal is (C) The Royal Society of Chemistry

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Yue Wang'
'Michael C. W. Chan'
'Chi-Ming Che'
'Yuan-Jun Hou'
'Yu Liu'

_publ_contact_author_name        'Prof Yue Wang'
_publ_contact_author_address     
;
Key Laboratory for Supramolecular S
Changchun 130023
130023
CHINA
;

_publ_contact_author_email       YUEWANG@MAIL.JLU.EDU.CN

_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
;

data_mar137
_database_code_CSD               200168

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'

_cell_length_a                   14.2727(16)
_cell_length_b                   14.2727(16)
_cell_length_c                   14.2727(16)
_cell_angle_alpha                88.309(17)
_cell_angle_beta                 88.309(17)
_cell_angle_gamma                88.309(17)
_cell_volume                     2903.8(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Marresearch imaging plate mar300'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19190
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.53
_reflns_number_total             3553
_reflns_number_gt                2780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Marcontrol
_computing_cell_refinement       Scalepack
_computing_data_reduction        Denzo
_computing_structure_solution    Shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3553
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.05784(19) 0.05409(18) 0.05908(19) 0.00325(11) -0.00278(11) 0.00270(11)
F1 0.094(3) 0.092(2) 0.110(3) 0.0202(19) 0.003(2) 0.0186(18)
F2 0.195(5) 0.069(2) 0.199(5) 0.028(3) 0.063(4) 0.020(3)
F3 0.241(6) 0.094(3) 0.204(5) -0.037(3) 0.062(4) -0.084(3)
F4 0.154(5) 0.204(6) 0.223(6) -0.041(5) -0.043(4) -0.094(4)
F5 0.116(3) 0.137(4) 0.167(4) 0.018(3) -0.063(3) -0.017(3)
F6 0.103(3) 0.143(4) 0.157(4) 0.000(3) -0.004(3) 0.041(3)
F7 0.107(3) 0.154(4) 0.278(7) -0.038(4) 0.048(4) 0.046(3)
F8 0.165(4) 0.114(3) 0.226(5) -0.083(3) 0.139(4) -0.062(3)
F9 0.224(6) 0.153(4) 0.095(3) -0.013(3) 0.069(3) -0.025(4)
F10 0.153(4) 0.140(3) 0.084(2) 0.013(2) 0.020(2) 0.032(3)
N1 0.053(2) 0.059(2) 0.061(2) 0.0048(17) -0.0007(17) 0.0030(17)
N2 0.060(2) 0.057(2) 0.058(2) -0.0001(17) -0.0030(17) 0.0001(18)
C1 0.061(3) 0.055(3) 0.063(3) 0.005(2) -0.004(2) -0.002(2)
C2 0.065(3) 0.054(3) 0.063(3) 0.006(2) -0.002(2) -0.004(2)
C3 0.063(3) 0.061(3) 0.086(4) 0.009(3) 0.006(3) -0.007(2)
C4 0.073(3) 0.064(3) 0.074(3) 0.003(2) 0.013(3) -0.003(2)
C5 0.060(3) 0.061(3) 0.066(3) 0.007(2) 0.003(2) 0.004(2)
C6 0.069(3) 0.059(3) 0.067(3) -0.003(2) 0.008(2) 0.006(2)
C7 0.066(3) 0.061(3) 0.068(3) -0.004(2) 0.006(2) 0.005(2)
C8 0.088(4) 0.063(3) 0.074(3) -0.012(3) 0.013(3) 0.001(3)
C9 0.084(4) 0.063(3) 0.073(3) -0.007(3) 0.007(3) -0.007(3)
C10 0.072(3) 0.053(3) 0.060(3) 0.000(2) -0.004(2) -0.001(2)
C11 0.078(3) 0.061(3) 0.069(3) -0.003(2) 0.004(3) -0.008(2)
C12 0.083(4) 0.065(3) 0.081(4) -0.003(3) 0.014(3) 0.002(3)
C13 0.131(6) 0.055(4) 0.112(5) 0.002(3) 0.038(4) 0.002(4)
C14 0.151(8) 0.081(5) 0.139(7) -0.033(5) 0.047(6) -0.047(5)
C15 0.122(6) 0.119(7) 0.125(6) -0.019(5) -0.004(5) -0.056(5)
C16 0.089(4) 0.088(4) 0.100(5) -0.003(3) -0.010(3) -0.014(3)
C17 0.076(4) 0.066(3) 0.084(4) -0.006(3) 0.023(3) -0.005(3)
C18 0.083(4) 0.080(4) 0.129(6) -0.012(4) 0.029(4) 0.004(3)
C19 0.101(6) 0.082(5) 0.187(9) -0.023(5) 0.053(6) 0.001(4)
C20 0.118(7) 0.080(5) 0.198(10) -0.048(6) 0.100(7) -0.035(5)
C21 0.149(7) 0.091(5) 0.093(5) -0.016(4) 0.054(5) -0.029(5)
C22 0.106(5) 0.078(4) 0.099(5) -0.007(3) 0.039(4) -0.006(3)
O1 0.311(17) 0.311(17) 0.311(17) -0.039(15) -0.039(15) -0.039(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.53
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.117