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#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/46/1514646.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_1514646
loop_
_publ_author_name
'Li, Kai'
'Cheng, Gang'
'Ma, Chensheng'
'Guan, Xiangguo'
'Kwok, Wai-Ming'
'Chen, Yong'
'Lu, Wei'
'Che, Chi-Ming'
_publ_section_title
;
 Light-emitting platinum(ii) complexes supported by tetradentate dianionic
 bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2630
_journal_paper_doi               10.1039/c3sc21822h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C19 H13 F2 N4 O3 Pt'
_chemical_formula_weight         578.42
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9645(4)
_cell_length_b                   25.7559(15)
_cell_length_c                   9.9824(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1767.82(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Proteum CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15710
_diffrn_reflns_theta_full        66.07
_diffrn_reflns_theta_max         66.07
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    15.322
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+28.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3064
_reflns_number_total             3089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc21822h.txt
_cod_data_source_block           likai04
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1514646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Pt1 Pt 0.41160(7) 0.7500 0.22217(5) 0.0267(2) Uani 1 2 d S
Pt2 Pt -0.06770(7) 0.7500 0.30478(5) 0.0281(2) Uani 1 2 d S
F1 F 0.2081(19) 0.4887(4) 0.0984(16) 0.138(5) Uani 1 1 d .
F2 F -0.282(2) 0.4940(5) 0.4288(18) 0.159(5) Uani 1 1 d U
O1 O 0.3800(13) 0.6954(3) 0.0742(8) 0.052(2) Uani 1 1 d .
O2 O -0.0244(13) 0.6951(4) 0.4530(9) 0.062(2) Uani 1 1 d .
N1 N 0.3770(12) 0.6464(3) 0.3403(9) 0.0363(18) Uani 1 1 d .
N2 N 0.4674(11) 0.7035(3) 0.4919(8) 0.0343(17) Uani 1 1 d .
N3 N -0.1527(13) 0.6456(4) 0.1882(13) 0.058(3) Uani 1 1 d .
N4 N -0.1284(13) 0.7040(5) 0.0359(9) 0.054(3) Uani 1 1 d .
C1 C 0.3403(18) 0.6456(5) 0.0892(16) 0.0583(15) Uani 1 1 d U
C2 C 0.3045(18) 0.6154(5) -0.0302(16) 0.0626(17) Uani 1 1 d U
H2A H 0.3094 0.6310 -0.1136 0.075 Uiso 1 1 calc R
C3 C 0.2617(18) 0.5623(5) -0.0255(17) 0.0669(19) Uani 1 1 d U
H3A H 0.2409 0.5426 -0.1045 0.080 Uiso 1 1 calc R
C4 C 0.2514(19) 0.5410(5) 0.0928(16) 0.0646(16) Uani 1 1 d U
C5 C 0.2839(18) 0.5676(5) 0.2138(16) 0.0629(15) Uani 1 1 d U
H5A H 0.2743 0.5510 0.2951 0.075 Uiso 1 1 calc R
C6 C 0.3320(17) 0.6205(5) 0.2116(15) 0.0594(15) Uani 1 1 d U
C7 C 0.3910(17) 0.6218(5) 0.4649(15) 0.0596(15) Uani 1 1 d U
H7A H 0.3656 0.5869 0.4796 0.072 Uiso 1 1 calc R
C8 C 0.4476(17) 0.6575(5) 0.5598(16) 0.0585(17) Uani 1 1 d U
H8A H 0.4695 0.6525 0.6532 0.070 Uiso 1 1 calc R
C9 C 0.4227(16) 0.6967(5) 0.3565(15) 0.0521(15) Uani 1 1 d U
C10 C 0.563(2) 0.7500 0.5524(19) 0.051(2) Uani 1 2 d SU
H10A H 0.6978 0.7500 0.5394 0.061 Uiso 1 2 calc SR
H10B H 0.5595 0.7500 0.6492 0.061 Uiso 1 2 calc SR
C11 C -0.0830(12) 0.6452(2) 0.4372(10) 0.0627(16) Uani 1 1 d GU
C12 C -0.0770(12) 0.6176(3) 0.5574(8) 0.0671(17) Uani 1 1 d GU
H12A H -0.0304 0.6334 0.6400 0.081 Uiso 1 1 calc R
C13 C -0.1408(13) 0.5665(3) 0.5543(8) 0.0714(19) Uani 1 1 d GU
H13A H -0.1368 0.5480 0.6347 0.086 Uiso 1 1 calc R
C14 C -0.2105(12) 0.5429(2) 0.4309(10) 0.0706(18) Uani 1 1 d GU
C15 C -0.2164(13) 0.5705(3) 0.3106(8) 0.0685(17) Uani 1 1 d GU
H15A H -0.2631 0.5547 0.2281 0.082 Uiso 1 1 calc R
C16 C -0.1527(13) 0.6217(3) 0.3138(8) 0.0634(15) Uani 1 1 d GU
C17 C -0.1851(19) 0.6225(6) 0.0582(17) 0.0665(16) Uani 1 1 d U
H17A H -0.2121 0.5875 0.0418 0.080 Uiso 1 1 calc R
C18 C -0.1721(18) 0.6562(5) -0.0334(17) 0.0664(17) Uani 1 1 d U
H18A H -0.1880 0.6507 -0.1266 0.080 Uiso 1 1 calc R
C19 C -0.1175(17) 0.6971(5) 0.1704(16) 0.0583(15) Uani 1 1 d U
C20 C -0.068(3) 0.7500 -0.030(2) 0.062(2) Uani 1 2 d SU
H20A H -0.1260 0.7500 -0.1249 0.074 Uiso 1 2 calc SR
H20B H 0.0723 0.7500 -0.0246 0.074 Uiso 1 2 calc SR
O1S O 0.453(3) 0.7500 -0.1547(18) 0.102(5) Uani 1 2 d SU
H1SA H 0.4625 0.7635 -0.0795 0.122 Uiso 0.50 1 calc PR
O2S O 0.087(5) 0.7500 0.701(4) 0.205(14) Uani 1 2 d SU
H2SA H 0.0298 0.7690 0.6421 0.246 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
C9 Pt1 C9 91.8(8) 4_575 .
C9 Pt1 O1 175.8(4) 4_575 .
C9 Pt1 O1 90.0(5) . .
C9 Pt1 O1 90.0(5) 4_575 4_575
C9 Pt1 O1 175.8(4) . 4_575
O1 Pt1 O1 88.0(5) . 4_575
C19 Pt2 C19 91.3(9) . 4_575
C19 Pt2 O2 177.2(5) . 4_575
C19 Pt2 O2 90.2(6) 4_575 4_575
C19 Pt2 O2 90.2(6) . .
C19 Pt2 O2 177.2(5) 4_575 .
O2 Pt2 O2 88.1(6) 4_575 .
C1 O1 Pt1 126.2(8) . .
C11 O2 Pt2 124.7(7) . .
C9 N1 C7 110.7(11) . .
C9 N1 C6 124.8(11) . .
C7 N1 C6 124.3(10) . .
C9 N2 C8 110.8(10) . .
C9 N2 C10 122.7(10) . .
C8 N2 C10 125.3(11) . .
C19 N3 C16 124.8(11) . .
C19 N3 C17 107.2(13) . .
C16 N3 C17 128.0(10) . .
C19 N4 C18 110.2(12) . .
C19 N4 C20 125.9(12) . .
C18 N4 C20 122.9(12) . .
O1 C1 C6 125.9(13) . .
O1 C1 C2 116.8(13) . .
C6 C1 C2 117.3(12) . .
C3 C2 C1 121.3(15) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C4 C3 C2 118.7(14) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3 C4 C5 123.6(13) . .
C3 C4 F1 119.2(15) . .
C5 C4 F1 117.2(15) . .
C4 C5 C6 118.5(14) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C1 C6 C5 120.5(14) . .
C1 C6 N1 122.4(12) . .
C5 C6 N1 117.1(13) . .
C8 C7 N1 106.9(11) . .
C8 C7 H7A 126.5 . .
N1 C7 H7A 126.5 . .
C7 C8 N2 106.5(13) . .
C7 C8 H8A 126.7 . .
N2 C8 H8A 126.7 . .
N1 C9 N2 105.0(11) . .
N1 C9 Pt1 128.9(10) . .
N2 C9 Pt1 126.0(9) . .
N2 C10 N2 111.0(13) . 4_575
N2 C10 H10A 109.4 . .
N2 C10 H10A 109.4 4_575 .
N2 C10 H10B 109.4 . .
N2 C10 H10B 109.4 4_575 .
H10A C10 H10B 108.0 . .
O2 C11 C12 114.8(7) . .
O2 C11 C16 125.2(7) . .
C12 C11 C16 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
F2 C14 C13 119.7(10) . .
F2 C14 C15 120.2(10) . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 N3 116.3(7) . .
C11 C16 N3 123.6(7) . .
C18 C17 N3 110.6(13) . .
C18 C17 H17A 124.7 . .
N3 C17 H17A 124.7 . .
C17 C18 N4 106.0(14) . .
C17 C18 H18A 127.0 . .
N4 C18 H18A 127.0 . .
N4 C19 N3 106.0(12) . .
N4 C19 Pt2 125.7(10) . .
N3 C19 Pt2 128.3(12) . .
N4 C20 N4 109.7(15) . 4_575
N4 C20 H20A 109.7 . .
N4 C20 H20A 109.7 4_575 .
N4 C20 H20B 109.7 . .
N4 C20 H20B 109.7 4_575 .
H20A C20 H20B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C9 1.911(13) 4_575
Pt1 C9 1.911(13) .
Pt1 O1 2.026(7) .
Pt1 O1 2.026(7) 4_575
Pt2 C19 1.905(14) .
Pt2 C19 1.905(14) 4_575
Pt2 O2 2.034(8) 4_575
Pt2 O2 2.034(8) .
F1 C4 1.381(16) .
F2 C14 1.354(14) .
O1 C1 1.324(15) .
O2 C11 1.349(11) .
N1 C9 1.338(14) .
N1 C7 1.386(17) .
N1 C6 1.437(16) .
N2 C9 1.350(16) .
N2 C8 1.382(15) .
N2 C10 1.453(13) .
N3 C19 1.366(16) .
N3 C16 1.397(15) .
N3 C17 1.412(19) .
N4 C19 1.345(18) .
N4 C18 1.421(17) .
N4 C20 1.450(16) .
C1 C6 1.39(2) .
C1 C2 1.41(2) .
C2 C3 1.401(19) .
C2 H2A 0.9300 .
C3 C4 1.31(2) .
C3 H3A 0.9300 .
C4 C5 1.38(2) .
C5 C6 1.404(19) .
C5 H5A 0.9300 .
C7 C8 1.335(19) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C10 N2 1.453(13) 4_575
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9300 .
C17 C18 1.27(2) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C20 N4 1.450(16) 4_575
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O1S H1SA 0.8200 .
O2S H2SA 0.8200 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139042506
