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_7703596
_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'
_chemical_formula_sum            'C24 H27 N O2 Pt Se'
_chemical_formula_weight         635.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-04
_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                 107.0499(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.13173(12)
_cell_length_b                   5.77152(5)
_cell_length_c                   23.0206(2)
_cell_measurement_reflns_used    19115
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      77.0060
_cell_measurement_theta_min      3.9980
_cell_volume                     2176.15(3)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_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     10.00  49.00   0.50    3.40    --   49.66 -97.00   1.00   78
  2  \w     68.00  95.00   0.50    3.40    --  105.75 -97.00   1.00   54
  3  \w     78.00 129.00   0.50    3.40    --  105.75 -84.00   6.18  102
  4  \w     72.00 108.00   0.50    3.40    --  105.75 -94.00 -30.00   72
  5  \w     84.00 110.00   0.50    3.40    --  105.75-100.00-110.58   52
  6  \w     81.00 107.00   0.50    3.40    --  105.75 -94.00-150.00   52
  7  \w     73.00 100.00   0.50    3.40    --  105.75 -77.00-180.00   54
  8  \w     68.00  95.00   0.50    3.40    --  105.75 -77.00-150.00   54
  9  \w     58.00 100.00   0.50    3.40    --  105.75 -77.00 -90.00   84
 10  \w     35.00  71.00   0.50    3.40    --  105.75 -61.00 -90.00   72
 11  \w     36.00  63.00   0.50    3.40    --  105.75-100.00-110.58   54
 12  \w     35.00  70.00   0.50    3.40    --  105.75 -61.00 -60.00   70
 13  \w     40.00  66.00   0.50    3.40    --  105.75 -84.00   6.18   52
 14  \w     63.00  89.00   0.50    3.40    --  105.75 -94.00  60.00   52
 15  \w     80.00 114.00   0.50    3.40    --  105.75-125.00  90.00   68
 16  \w     78.00 108.00   0.50    3.40    --  105.75 -94.00 150.00   60
 17  \w     67.00  96.00   0.50    3.40    --  105.75 -77.00  60.00   58
 18  \w     44.00  82.00   0.50    3.40    --  105.75 -77.00  90.00   76
 19  \w     47.00  73.00   0.50    3.40    --  105.75-125.00  90.00   52
 20  \w     44.00  70.00   0.50    3.40    --  105.75 -94.00  90.00   52
 21  \w     40.00  65.00   0.50    3.40    --  105.75 -77.00  30.00   50
 22  \w     35.00  71.00   0.50    3.40    --  105.75 -61.00  30.00   72
 23  \w     35.00  93.00   0.50    3.40    --  105.75 -77.00 120.00  116
 24  \w    113.00 172.00   0.50    3.40    --  105.75  15.00 120.00  118
 25  \w    105.00 175.00   0.50    3.40    --  105.75  97.00 110.00  140
 26  \w    128.00 178.00   0.50    3.40    --  105.75 125.00 150.00  100
 27  \w    113.00 139.00   0.50    3.40    --  105.75  61.00 120.00   52
 28  \w    114.00 141.00   0.50    3.40    --  105.75  15.00 150.00   54
 29  \w    117.00 166.00   0.50    3.40    --  105.75  61.00   0.00   98
 30  \w    143.00 169.00   0.50    3.40    --  105.75 121.00 -49.59   52
 31  \w    137.00 168.00   0.50    3.40    --  105.75  77.00-120.00   62
 32  \w    131.00 178.00   0.50    3.40    --  105.75  45.00-180.00   94
 33  \w    141.00 167.00   0.50    3.40    --  105.75  30.00-120.00   52
 34  \w    116.00 177.00   0.50    3.40    --  105.75  77.00 -30.00  122
 35  \w     98.00 147.00   0.50    3.40    --  105.75 125.00-120.00   98
 36  \w     92.00 117.00   0.50    3.40    --  105.75  77.00-120.00   50
 37  \w    106.00 131.00   0.50    3.40    --  105.75  15.00 -30.00   50
 38  \w     41.00  66.00   0.50    3.40    --  105.75 -77.00-180.00   50
 39  \w     38.00  70.00   0.50    3.40    --  105.75 -61.00-120.00   64
 40  \w     36.00  64.00   0.50    3.40    --  105.75 -94.00 150.00   56
 41  \w    -78.00  20.00   0.50    3.40    --  -49.35  97.00 110.00  196
 42  \w    -72.00 -47.00   0.50    3.40    --  -84.25  97.00 110.00   50
 43  \w   -120.00 -92.00   0.50    3.40    --  -49.35 -77.00 120.00   56
 44  \w   -120.00 -95.00   0.50    3.40    --  -49.35 -77.00 150.00   50
 45  \w   -116.00 -88.00   0.50    3.40    --  -49.35 -77.00  90.00   56
 46  \w   -118.00 -91.00   0.50    3.40    --  -49.35 -77.00  30.00   54
 47  \w   -143.00-118.00   0.50    3.40    --  -84.25 -97.00   1.00   50
 48  \w   -119.00 -88.00   0.50    3.40    --  -49.35 -77.00-150.00   62
 49  \w   -120.00 -95.00   0.50    3.40    --  -49.35 -77.00-180.00   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      0.0058001000
_diffrn_orient_matrix_UB_12      -0.1397439000
_diffrn_orient_matrix_UB_13      0.0581489000
_diffrn_orient_matrix_UB_21      0.0343890000
_diffrn_orient_matrix_UB_22      -0.2083397000
_diffrn_orient_matrix_UB_23      -0.0264528000
_diffrn_orient_matrix_UB_31      0.0873266000
_diffrn_orient_matrix_UB_32      0.0911963000
_diffrn_orient_matrix_UB_33      0.0286463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25259
_diffrn_reflns_theta_full        77.1883
_diffrn_reflns_theta_max         77.19
_diffrn_reflns_theta_min         4.02
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.126
_exptl_absorpt_correction_T_max  0.91074
_exptl_absorpt_correction_T_min  0.69413
_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    1.9397
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.1917
_refine_diff_density_min         -1.3877
_refine_diff_density_rms         0.1624
_refine_ls_d_res_high            0.7906
_refine_ls_d_res_low             11.0044
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0513
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+2.1302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4466
_reflns_number_total             4609
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt00214c2.cif
_cod_data_source_block           A508
_cod_depositor_comments
'Adding full bibliography for 7703596--7703598.cif.'
_cod_database_code               7703596
_chemical_oxdiff_formula         'C96 H108 N4 O8 Pt4 Se4 '
_chemical_oxdiff_usercomment     'from Pavel (A-508)'
_diffrn_oxdiff_digest_frames
;
012caa8c07169a5a777fdf7c3a18f8a01400028c77a
;
_diffrn_oxdiff_digest_hkl
;
01436b769e559b351f6fb782eed132482fbddf
;
_reflns_odcompleteness_completeness 99.28
_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,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C4(H4), C14(H14), C13(H13), C7(H7), C5(H5), C6(H6),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C27(H27a,H27b,
 H27c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
_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 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.477