Benzoselenophenylpyridine platinum complexes: green versus red phosphorescence towards hybrid OLEDs.
Petrenko, Alla; Leitonas, Karolis; Volyniuk, Dmytro; Baryshnikov, Gleb V.; Belyakov, Sergey; Minaev, Boris F.; Ågren, Hans; Durgaryan, Hranush; GraŽulevičius, Juozas Vidas; Arsenyan, Pavel; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3393–3397; doi:10.1039/d0dt00214c

data_7703597
_publ_section_title
;
 Benzoselenophenylpyridine platinum complexes: green versus red
 phosphorescence towards hybrid OLEDs.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3393
_journal_page_last               3397
_journal_paper_doi               10.1039/d0dt00214c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H27 N O2 Pt Se, C2 H3 N'
_chemical_formula_sum            'C26 H30 N2 O2 Pt Se'
_chemical_formula_weight         676.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-02
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.3302(2)
_cell_length_b                   6.8420(1)
_cell_length_c                   10.3388(1)
_cell_measurement_reflns_used    23918
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      77.1770
_cell_measurement_theta_min      3.7500
_cell_volume                     2499.19(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -96.00 -18.00   0.50    0.45    --  -49.35 136.00-120.00  156
  2  \w   -141.00-116.00   0.50    0.45    --  -84.25 -25.00-146.00   50
  3  \w    -89.00 -64.00   0.50    0.45    --  -84.25-136.00 174.00   50
  4  \w    100.00 142.00   0.50    0.45    --  105.75  25.00  17.00   84
  5  \w     41.00 117.00   0.50    0.45    --  105.75-136.00 174.00  152
  6  \w    116.00 143.00   0.50    0.45    --  105.75  98.00 170.00   54
  7  \w   -118.00 -93.00   0.50    0.45    --  -49.35 -77.00-180.00   50
  8  \w    -42.00  23.00   0.50    0.45    --  -49.35  37.00  60.00  130
  9  \w     15.00  40.00   0.50    0.45    --   49.66 -37.00 120.00   50
 10  \w     39.00  69.00   0.50    0.45    --  105.75 -61.00 -60.00   60
 11  \w     34.00  61.00   0.50    0.45    --  105.75 -77.00   0.00   54
 12  \w     42.00  76.00   0.50    0.45    --  105.75 -94.00-180.00   68
 13  \w     43.00  71.00   0.50    0.45    --  105.75 -61.00-120.00   56
 14  \w    104.00 130.00   0.50    0.45    --  105.75  15.00-180.00   52
 15  \w     94.00 134.00   0.50    0.45    --  105.75 125.00  30.00   80
 16  \w     92.00 122.00   0.50    0.45    --  105.75  61.00 150.00   60
 17  \w    152.00 177.00   0.50    0.45    --  105.75  61.00 150.00   50
 18  \w     53.00  97.00   0.50    0.45    --  105.75 -94.00 150.00   88
 19  \w     37.00  71.00   0.50    0.45    --  105.75 -61.00  30.00   68
 20  \w    144.00 170.00   0.50    0.45    --  105.75  15.00 -30.00   52
 21  \w    109.00 156.00   0.50    0.45    --  105.75 125.00 -60.00   94
 22  \w    128.00 154.00   0.50    0.45    --  105.75  30.00 -30.00   52
 23  \w     44.00  87.00   0.50    0.45    --  105.75 -77.00  60.00   86
 24  \w    137.00 178.00   0.50    0.45    --  105.75  15.00-180.00   82
 25  \w     34.00  88.00   0.50    0.45    --  105.75 -77.00 -60.00  108
 26  \w     34.00  70.00   0.50    0.45    --  105.75 -94.00-120.00   72
 27  \w     74.00 102.00   0.50    0.45    --  105.75 -94.00-120.00   56
 28  \w     35.00  60.00   0.50    0.45    --  105.75 -61.00  60.00   50
 29  \w     34.00  62.00   0.50    0.45    --  105.75 -77.00  30.00   56
 30  \w     74.00  99.00   0.50    0.45    --  105.75 -77.00  30.00   50
 31  \w     39.00  64.00   0.50    0.45    --  105.75 -61.00   0.00   50
 32  \w     52.00  92.00   0.50    0.45    --  105.75 -77.00  90.00   80
 33  \w    128.00 172.00   0.50    0.45    --  105.75  15.00 -90.00   88
 34  \w    108.00 146.00   0.50    0.45    --  105.75  15.00 -60.00   76
 35  \w     99.00 124.00   0.50    0.45    --  105.75  15.00 150.00   50
 36  \w     43.00  68.00   0.50    0.45    --  105.75 -77.00-120.00   50
 37  \w     34.00  59.00   0.50    0.45    --  105.75 -61.00-150.00   50
 38  \w     42.00  86.00   0.50    0.45    --  105.75-125.00-150.00   88
 39  \w     36.00  61.00   0.50    0.45    --  105.75 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188181000
_diffrn_orient_matrix_UB_12      -0.0206386000
_diffrn_orient_matrix_UB_13      0.2007968000
_diffrn_orient_matrix_UB_21      0.0366798000
_diffrn_orient_matrix_UB_22      0.0441741000
_diffrn_orient_matrix_UB_23      0.1019770000
_diffrn_orient_matrix_UB_31      -0.0142095000
_diffrn_orient_matrix_UB_32      0.1407634000
_diffrn_orient_matrix_UB_33      -0.0025601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.285
_diffrn_reflns_theta_min         4.956
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.358
_exptl_absorpt_correction_T_max  0.72403
_exptl_absorpt_correction_T_min  0.49798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+5.6554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2864
_reflns_number_total             2865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00214c2.cif
_cod_data_source_block           a561new
_cod_depositor_comments
'Adding full bibliography for 7703596--7703598.cif.'
_cod_original_formula_sum        'C26 H30 N2 O2 Pt1 Se1'
_cod_database_code               7703597
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C104 H120 N8 O8 Pt4 Se4'
_chemical_oxdiff_usercomment     'from Pavel'
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.438
_diffrn_oxdiff_digest_frames
;
01ec5925b977eebae8bafd4f98df65cdef000444d02
;
_diffrn_oxdiff_digest_hkl
;
01c48ef145a6836ef27b52b53143972c040fdd
;
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Riding coordinates:
 C6'(H6'A,H6'B), C8'(H8'A,H8'B), C1S(H1SA,H1SB)
2.b Me refined with riding coordinates:
 C7'(H7'A,H7'B,H7'C), C9'(H9'A,H9'B,H9'C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C3'(H3')
;
_shelx_res_checksum              36233
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.548
_oxdiff_exptl_absorpt_empirical_full_min 0.572