Efficiently increasing the radiative rate of TADF material with metal coordination.
Cai, Xian-Bao; Liang, Dong; Yang, Mingxue; Wu, Xiao-Yuan; Lu, Can-Zhong; Yu, Rongmin; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc02930h

data_7130377
_publ_section_title
;
 Efficiently increasing the radiative rate of TADF material with metal
 coordination.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc02930h
_journal_year                    2022
_chemical_formula_moiety         'C63 H38 N8'
_chemical_formula_sum            'C63 H38 N8'
_chemical_formula_weight         907.01
_chemical_name_systematic        4CzPN-PyPz
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.018(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3086(5)
_cell_length_b                   11.2453(4)
_cell_length_c                   26.5143(10)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.7700
_cell_measurement_theta_min      3.2010
_cell_volume                     4558.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_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    -83.00 -57.00   1.00    1.00    --  -41.54-166.00  12.00   26
  2  \w   -116.00  -8.00   1.00    1.00    --  -41.54 -19.00  30.00  108
  3  \w     38.00  94.00   1.00    1.00    --   41.54-125.00  90.00   56
  4  \w     16.00  62.00   1.00    1.00    --   41.54 -77.00-120.00   46
  5  \w    104.00 158.00   1.00    1.00    --  108.23  77.00   0.00   54
  6  \w     38.00 112.00   1.00    1.00    --  108.23-125.00-120.00   74
  7  \w     94.00 176.00   1.00    1.00    --  108.23  30.00 -30.00   82
  8  \w     70.00  99.00   1.00    1.00    --  108.23 -94.00-120.00   29
  9  \w     35.00  84.00   1.00    1.00    --  108.23-125.00 -30.00   49
 10  \w     81.00 140.00   1.00    1.00    --  108.23  61.00  90.00   59
 11  \w     40.00 111.00   1.00    1.00    --  108.23-125.00 150.00   71
 12  \w     28.00  85.00   1.00    1.00    --  108.23 -94.00   0.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175783000
_diffrn_orient_matrix_UB_12      0.1245162000
_diffrn_orient_matrix_UB_13      -0.0214566000
_diffrn_orient_matrix_UB_21      -0.0701579000
_diffrn_orient_matrix_UB_22      0.0528932000
_diffrn_orient_matrix_UB_23      0.0330420000
_diffrn_orient_matrix_UB_31      0.0701549000
_diffrn_orient_matrix_UB_32      0.0216672000
_diffrn_orient_matrix_UB_33      0.0428173000
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.125
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+1.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7824
_reflns_number_total             9135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02930h2.cif
_cod_data_source_block           exp_105492-cxb-2021-6-22
_cod_database_code               7130377
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N H'
_chemical_oxdiff_usercomment     'C H N'
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C41(H41), C7(H7), C38(H38), C30(H30), C17(H17), C47(H47), C26(H26),
 C53(H53), C44(H44), C42(H42), C62(H62), C4(H4), C50(H50), C56(H56), C54(H54),
 C43(H43), C37(H37), C61(H61), C25(H25), C59(H59), C33(H33), C35(H35), C20(H20),
  C1(H1), C36(H36), C18(H18), C31(H31), C55(H55), C49(H49), C48(H48), C60(H60),
 C3(H3), C23(H23), C2(H2), C32(H32), C24(H24), C19(H19)
;
_shelx_res_checksum              16160
_shelx_hkl_checksum              93991
_olex2_date_sample_data_collection 2021-06-22
_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.779