Dinuclear Design of a Pt(II) Complex Affording Highly Efficient Red Emission: Photophysical Properties and Application in Solution-Processible OLEDs.
Shafikov, Marsel Z.; Daniels, Ruth; Pander, Piotr; Dias, Fernando B.; Williams, J. A. Gareth; Kozhevnikov, Valery N.; ACS applied materials & interfaces 11 (2019) 8182–8193; doi:10.1021/acsami.8b18928

data_4514477
_publ_section_title
;
 Dinuclear Design of a Pt(II) Complex Affording Highly Efficient Red
 Emission: Photophysical Properties and Application in
 Solution-Processible OLEDs.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              8182
_journal_page_last               8193
_journal_paper_doi               10.1021/acsami.8b18928
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C34 H44 N2 O4 Pt2 S2'
_chemical_formula_sum            'C34 H44 N2 O4 Pt2 S2'
_chemical_formula_weight         999.01
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-13
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3046(3)
_cell_length_b                   7.79200(10)
_cell_length_c                   20.9345(2)
_cell_measurement_reflns_used    15632
_cell_measurement_temperature    123.08(13)
_cell_measurement_theta_max      28.8190
_cell_measurement_theta_min      3.3260
_cell_volume                     3465.86(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.08(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9702
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_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    -13.00  90.00   0.50   25.00    --   19.11  77.00 150.00  206
  2  \w    -13.00  90.00   0.50   25.00    --   19.11  77.00   0.00  206
  3  \w     -3.00  88.00   0.50   25.00    --   19.11  57.00 -90.00  182
  4  \w    -20.00  63.00   0.50   25.00    --   19.11 -99.00-150.00  166
  5  \w     -8.00  92.00   0.50   25.00    --   19.11  38.00 120.00  200
  6  \w    -42.00  49.00   0.50   25.00    --  -19.89  57.00 -60.00  182
  7  \w    -42.00  49.00   0.50   25.00    --  -19.89  57.00  30.00  182
  8  \w    -52.00  51.00   0.50   25.00    --  -19.89  77.00 120.00  206
  9  \w    -20.00   5.00   0.50   25.00    --   19.11 -99.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0246082000
_diffrn_orient_matrix_UB_12      -0.0319958000
_diffrn_orient_matrix_UB_13      -0.0177062000
_diffrn_orient_matrix_UB_21      -0.0195778000
_diffrn_orient_matrix_UB_22      0.0082032000
_diffrn_orient_matrix_UB_23      -0.0287383000
_diffrn_orient_matrix_UB_31      0.0111670000
_diffrn_orient_matrix_UB_32      0.0848482000
_diffrn_orient_matrix_UB_33      -0.0038995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.224
_diffrn_reflns_theta_min         2.927
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.079
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+7.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6850
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b18928_si_002.cif
_cod_data_source_block           p149
_cod_database_code               4514477
_chemical_oxdiff_formula         'C34 H44 O4 N2 S2 Pt2'
_chemical_oxdiff_usercomment     Shafikov_Yersin_RED-62
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B), C23(H23A,H23B), C22(H22A,
 H22B), C19(H19A,H19B), C3(H3A,H3B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C13(H13), C27(H27), C17(H17), C32(H32)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C34(H34A,H34B,
 H34C), C24(H24A,H24B,H24C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              2323
_shelx_hkl_checksum              67854
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-10-10
_olex2_submission_original_sample_id 'RED-62 (P149)'
_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 1.717
_oxdiff_exptl_absorpt_empirical_full_min 0.752