#------------------------------------------------------------------------------
#$Date: 2021-07-22 00:17:25 +0300 (Thu, 22 Jul 2021) $
#$Revision: 267673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518907.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_4518907
loop_
_publ_author_name
'Sun, Yuanhui'
'Liu, Bochen'
'Guo, Yue'
'Chen, Xi'
'Lee, Yi-Ting'
'Feng, Zhao'
'Adachi, Chihaya'
'Zhou, Guijiang'
'Chen, Zhao'
'Yang, Xiaolong'
_publ_section_title
;
 Developing Efficient Dinuclear Pt(II) Complexes Based on the
 Triphenylamine Core for High-Efficiency Solution-Processed OLEDs.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.1c06148
_journal_year                    2021
_chemical_formula_sum            'C41 H33 N3 O4 Pt2'
_chemical_formula_weight         1021.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(2)
_cell_length_b                   13.4052(17)
_cell_length_c                   16.057(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.757
_cell_measurement_theta_min      2.442
_cell_volume                     3589.6(8)
_computing_cell_refinement       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34204
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+19.4851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                5230
_reflns_number_total             6194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c06148_si_002.cif
_cod_data_source_block           PyDPt
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4518907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.073018(13) 0.381808(17) 1.021312(16) 0.03878(8) Uani 1 1 d . . .
Pt2 Pt 0.495366(15) 0.04451(2) 0.639196(19) 0.05111(9) Uani 1 1 d . . .
N1 N 0.4217(3) 0.1559(4) 0.6371(4) 0.0526(14) Uani 1 1 d . . .
N2 N 0.7919(3) 0.1735(4) 0.8698(4) 0.0514(14) Uani 1 1 d . . .
N3 N 1.0689(3) 0.4760(4) 0.9235(4) 0.0423(12) Uani 1 1 d . . .
O1 O 1.1792(2) 0.4430(3) 1.1154(3) 0.0487(11) Uani 1 1 d . . .
O2 O 1.0672(3) 0.2821(3) 1.1109(3) 0.0496(11) Uani 1 1 d . . .
O3 O 0.4032(3) -0.0405(4) 0.5460(4) 0.0657(14) Uani 1 1 d . . .
O4 O 0.5788(3) -0.0555(4) 0.6452(3) 0.0598(12) Uani 1 1 d . . .
C1 C 1.2877(4) 0.4670(6) 1.2559(5) 0.064(2) Uani 1 1 d . . .
H1A H 1.3255 0.4628 1.2280 0.097 Uiso 1 1 calc R . .
H1B H 1.3099 0.4362 1.3147 0.097 Uiso 1 1 calc R . .
H1C H 1.2761 0.5358 1.2622 0.097 Uiso 1 1 calc R . .
C2 C 1.2112(4) 0.4139(5) 1.1973(5) 0.0491(16) Uani 1 1 d . . .
C3 C 1.1827(4) 0.3384(5) 1.2364(4) 0.0503(16) Uani 1 1 d . . .
H3 H 1.2113 0.3277 1.2982 0.060 Uiso 1 1 calc R . .
C4 C 1.1172(4) 0.2778(5) 1.1942(5) 0.0495(16) Uani 1 1 d . . .
C5 C 1.0981(5) 0.1966(6) 1.2474(5) 0.070(2) Uani 1 1 d . . .
H5A H 1.0411 0.1881 1.2253 0.104 Uiso 1 1 calc R . .
H5B H 1.1189 0.2145 1.3104 0.104 Uiso 1 1 calc R . .
H5C H 1.1223 0.1352 1.2403 0.104 Uiso 1 1 calc R . .
C6 C 1.1154(4) 0.6139(5) 0.8650(5) 0.063(2) Uani 1 1 d . . .
H6 H 1.1529 0.6643 0.8739 0.076 Uiso 1 1 calc R . .
C7 C 1.1228(4) 0.5490(5) 0.9345(5) 0.0530(17) Uani 1 1 d . . .
H7 H 1.1659 0.5558 0.9902 0.064 Uiso 1 1 calc R . .
C8 C 1.0051(3) 0.4658(4) 0.8422(4) 0.0402(14) Uani 1 1 d . . .
C9 C 0.9507(3) 0.3858(4) 0.8427(4) 0.0386(13) Uani 1 1 d . . .
C10 C 0.9721(3) 0.3347(4) 0.9256(4) 0.0384(13) Uani 1 1 d . . .
C11 C 0.9203(3) 0.2627(4) 0.9331(4) 0.0424(14) Uani 1 1 d . . .
H11 H 0.9342 0.2273 0.9871 0.051 Uiso 1 1 calc R . .
C12 C 0.8474(3) 0.2424(4) 0.8604(4) 0.0403(14) Uani 1 1 d . . .
C13 C 0.8285(4) 0.2920(5) 0.7782(4) 0.0444(15) Uani 1 1 d . . .
H13 H 0.7811 0.2769 0.7291 0.053 Uiso 1 1 calc R . .
C14 C 0.8795(4) 0.3634(5) 0.7693(4) 0.0429(14) Uani 1 1 d . . .
H14 H 0.8664 0.3966 0.7144 0.052 Uiso 1 1 calc R . .
C15 C 0.6768(4) 0.2842(5) 0.8299(4) 0.0495(16) Uani 1 1 d . . .
H15 H 0.7107 0.3337 0.8653 0.059 Uiso 1 1 calc R . .
C16 C 0.7073(4) 0.1921(5) 0.8231(4) 0.0466(15) Uani 1 1 d . . .
C17 C 0.6581(4) 0.1173(5) 0.7713(5) 0.0485(16) Uani 1 1 d . . .
H17 H 0.6795 0.0552 0.7678 0.058 Uiso 1 1 calc R . .
C18 C 0.5761(4) 0.1350(5) 0.7242(4) 0.0462(15) Uani 1 1 d . . .
C19 C 0.5446(4) 0.2295(5) 0.7327(4) 0.0480(15) Uani 1 1 d . . .
C20 C 0.4598(4) 0.2404(5) 0.6845(5) 0.0533(18) Uani 1 1 d . . .
C21 C 0.3415(4) 0.1556(6) 0.5910(5) 0.067(2) Uani 1 1 d . . .
H21 H 0.3169 0.0984 0.5595 0.081 Uiso 1 1 calc R . .
C22 C 0.6377(5) -0.1983(7) 0.6166(6) 0.085(3) Uani 1 1 d . . .
H22A H 0.6781 -0.1572 0.6094 0.128 Uiso 1 1 calc R . .
H22B H 0.6247 -0.2525 0.5740 0.128 Uiso 1 1 calc R . .
H22C H 0.6575 -0.2244 0.6772 0.128 Uiso 1 1 calc R . .
C23 C 0.5636(5) -0.1368(6) 0.5993(5) 0.066(2) Uani 1 1 d . . .
C24 C 0.4892(5) -0.1703(6) 0.5403(5) 0.070(2) Uani 1 1 d . . .
H24 H 0.4883 -0.2318 0.5131 0.084 Uiso 1 1 calc R . .
C25 C 0.4150(5) -0.1229(7) 0.5164(5) 0.065(2) Uani 1 1 d . . .
C26 C 0.3408(5) -0.1745(8) 0.4485(6) 0.093(3) Uani 1 1 d . . .
H26A H 0.3047 -0.1896 0.4770 0.140 Uiso 1 1 calc R . .
H26B H 0.3563 -0.2351 0.4280 0.140 Uiso 1 1 calc R . .
H26C H 0.3147 -0.1312 0.3976 0.140 Uiso 1 1 calc R . .
C27 C 1.0522(4) 0.6035(5) 0.7825(5) 0.0598(19) Uani 1 1 d . . .
H27 H 1.0469 0.6463 0.7348 0.072 Uiso 1 1 calc R . .
C28 C 0.9971(4) 0.5293(5) 0.7712(5) 0.0481(16) Uani 1 1 d . . .
H28 H 0.9541 0.5217 0.7155 0.058 Uiso 1 1 calc R . .
C29 C 0.5956(4) 0.3031(5) 0.7841(5) 0.0532(17) Uani 1 1 d . . .
H29 H 0.5753 0.3659 0.7880 0.064 Uiso 1 1 calc R . .
C30 C 0.4133(4) 0.3236(6) 0.6806(5) 0.0636(19) Uani 1 1 d . . .
H30 H 0.4377 0.3817 0.7105 0.076 Uiso 1 1 calc R . .
C31 C 0.3309(5) 0.3214(7) 0.6329(6) 0.073(2) Uani 1 1 d . . .
H31 H 0.3002 0.3775 0.6309 0.087 Uiso 1 1 calc R . .
C32 C 0.2952(4) 0.2364(7) 0.5891(6) 0.073(2) Uani 1 1 d . . .
H32 H 0.2398 0.2334 0.5581 0.087 Uiso 1 1 calc R . .
C33 C 0.8173(4) 0.0874(5) 0.9256(4) 0.0470(15) Uani 1 1 d . . .
C34 C 0.8771(4) 0.0274(5) 0.9210(5) 0.0614(19) Uani 1 1 d . . .
H34 H 0.9027 0.0441 0.8829 0.074 Uiso 1 1 calc R . .
C35 C 0.7819(5) 0.0614(6) 0.9836(5) 0.0619(19) Uani 1 1 d . . .
H35 H 0.7417 0.1013 0.9881 0.074 Uiso 1 1 calc R . .
C36 C 0.8062(6) -0.0251(7) 1.0359(5) 0.079(3) Uani 1 1 d . . .
H36 H 0.7819 -0.0423 1.0752 0.095 Uiso 1 1 calc R . .
C37 C 0.8989(5) -0.0587(6) 0.9741(7) 0.080(3) Uani 1 1 d . . .
H37 H 0.9387 -0.0997 0.9702 0.096 Uiso 1 1 calc R . .
C38 C 0.8638(6) -0.0838(6) 1.0307(6) 0.080(3) Uani 1 1 d . . .
H38 H 0.8793 -0.1413 1.0657 0.096 Uiso 1 1 calc R . .
C41 C 0.4316(18) 0.509(3) 0.4911(19) 0.29(2) Uani 1 1 d . . .
C39 C 0.5180(18) 0.472(3) 0.5682(17) 0.264(15) Uani 1 1 d . . .
C40 C 0.456(3) 0.5467(18) 0.559(3) 0.29(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
C10 Pt1 N3 81.7(2) . . ?
C10 Pt1 O2 92.8(2) . . ?
N3 Pt1 O2 174.51(18) . . ?
C10 Pt1 O1 174.8(2) . . ?
N3 Pt1 O1 93.24(19) . . ?
O2 Pt1 O1 92.24(17) . . ?
C18 Pt2 O4 92.1(2) . . ?
C18 Pt2 N1 82.0(3) . . ?
O4 Pt2 N1 173.6(2) . . ?
C18 Pt2 O3 175.0(2) . . ?
O4 Pt2 O3 92.6(2) . . ?
N1 Pt2 O3 93.1(2) . . ?
C21 N1 C20 120.0(6) . . ?
C21 N1 Pt2 125.3(6) . . ?
C20 N1 Pt2 114.6(4) . . ?
C12 N2 C33 122.0(5) . . ?
C12 N2 C16 119.3(5) . . ?
C33 N2 C16 118.8(5) . . ?
C7 N3 C8 119.8(6) . . ?
C7 N3 Pt1 124.0(5) . . ?
C8 N3 Pt1 116.2(4) . . ?
C2 O1 Pt1 122.7(4) . . ?
C4 O2 Pt1 124.3(4) . . ?
C25 O3 Pt2 122.9(5) . . ?
C23 O4 Pt2 123.8(5) . . ?
O1 C2 C3 126.1(6) . . ?
O1 C2 C1 115.5(6) . . ?
C3 C2 C1 118.4(6) . . ?
C4 C3 C2 127.6(6) . . ?
O2 C4 C3 126.9(6) . . ?
O2 C4 C5 113.3(6) . . ?
C3 C4 C5 119.8(6) . . ?
C27 C6 C7 119.5(7) . . ?
N3 C7 C6 121.3(7) . . ?
N3 C8 C28 119.8(6) . . ?
N3 C8 C9 112.8(5) . . ?
C28 C8 C9 127.3(6) . . ?
C14 C9 C10 120.6(5) . . ?
C14 C9 C8 123.8(6) . . ?
C10 C9 C8 115.4(5) . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 Pt1 127.5(5) . . ?
C9 C10 Pt1 113.8(4) . . ?
C10 C11 C12 120.8(6) . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 N2 119.5(5) . . ?
C11 C12 N2 121.0(5) . . ?
C14 C13 C12 120.4(6) . . ?
C13 C14 C9 119.9(6) . . ?
C16 C15 C29 120.0(6) . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 N2 119.7(6) . . ?
C17 C16 N2 119.3(6) . . ?
C16 C17 C18 119.9(6) . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 Pt2 127.6(5) . . ?
C19 C18 Pt2 113.4(4) . . ?
C29 C19 C18 119.7(6) . . ?
C29 C19 C20 124.9(6) . . ?
C18 C19 C20 115.4(6) . . ?
C30 C20 N1 118.0(6) . . ?
C30 C20 C19 127.9(7) . . ?
N1 C20 C19 114.1(6) . . ?
N1 C21 C32 122.2(8) . . ?
O4 C23 C24 126.8(8) . . ?
O4 C23 C22 112.7(7) . . ?
C24 C23 C22 120.5(8) . . ?
C23 C24 C25 127.9(8) . . ?
O3 C25 C24 125.9(7) . . ?
O3 C25 C26 115.8(8) . . ?
C24 C25 C26 118.3(8) . . ?
C28 C27 C6 119.2(7) . . ?
C27 C28 C8 120.3(6) . . ?
C19 C29 C15 120.4(6) . . ?
C31 C30 C20 120.9(8) . . ?
C32 C31 C30 119.5(8) . . ?
C31 C32 C21 119.3(7) . . ?
C35 C33 C34 118.8(7) . . ?
C35 C33 N2 120.9(6) . . ?
C34 C33 N2 120.3(6) . . ?
C33 C34 C37 119.2(8) . . ?
C33 C35 C36 119.9(8) . . ?
C38 C36 C35 121.2(9) . . ?
C38 C37 C34 121.6(9) . . ?
C36 C38 C37 119.3(8) . . ?
C40 C41 C39 114(4) . 3_666 ?
C40 C39 C41 116(3) . 3_666 ?
C41 C40 C39 78(3) . . ?
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 C10 1.971(6) . ?
Pt1 N3 1.994(5) . ?
Pt1 O2 1.997(4) . ?
Pt1 O1 2.089(4) . ?
Pt2 C18 1.974(6) . ?
Pt2 O4 1.997(5) . ?
Pt2 N1 1.997(6) . ?
Pt2 O3 2.086(5) . ?
N1 C21 1.347(9) . ?
N1 C20 1.387(9) . ?
N2 C12 1.419(8) . ?
N2 C33 1.422(8) . ?
N2 C16 1.440(8) . ?
N3 C7 1.346(8) . ?
N3 C8 1.365(8) . ?
O1 C2 1.270(8) . ?
O2 C4 1.286(8) . ?
O3 C25 1.255(9) . ?
O4 C23 1.283(9) . ?
C1 C2 1.511(9) . ?
C2 C3 1.395(9) . ?
C3 C4 1.377(9) . ?
C4 C5 1.506(9) . ?
C6 C27 1.372(10) . ?
C6 C7 1.379(9) . ?
C8 C28 1.384(9) . ?
C8 C9 1.460(8) . ?
C9 C14 1.393(8) . ?
C9 C10 1.408(8) . ?
C10 C11 1.386(8) . ?
C11 C12 1.402(8) . ?
C12 C13 1.394(8) . ?
C13 C14 1.379(9) . ?
C15 C16 1.375(9) . ?
C15 C29 1.386(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.397(9) . ?
C18 C19 1.418(9) . ?
C19 C29 1.381(9) . ?
C19 C20 1.432(9) . ?
C20 C30 1.386(10) . ?
C21 C32 1.365(11) . ?
C22 C23 1.509(11) . ?
C23 C24 1.382(11) . ?
C24 C25 1.398(11) . ?
C25 C26 1.523(10) . ?
C27 C28 1.372(9) . ?
C30 C31 1.385(10) . ?
C31 C32 1.361(12) . ?
C33 C35 1.370(10) . ?
C33 C34 1.378(10) . ?
C34 C37 1.395(11) . ?
C35 C36 1.397(11) . ?
C36 C38 1.339(13) . ?
C37 C38 1.344(13) . ?
C41 C40 1.12(4) . ?
C41 C39 1.58(3) 3_666 ?
C39 C40 1.46(4) . ?
C39 C41 1.58(3) 3_666 ?
