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_7130376
_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         'C76 H51 Ag N8 P, C H2 Cl2, B F4'
_chemical_formula_sum            'C77 H53 Ag B Cl2 F4 N8 P'
_chemical_formula_weight         1386.82
_chemical_name_systematic        4CZCNPyPzAgP(Ph)2CH3
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-12
_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                 93.799(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7000(8)
_cell_length_b                   24.3133(11)
_cell_length_c                   19.1731(8)
_cell_measurement_reflns_used    8436
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.3310
_cell_measurement_theta_min      2.6700
_cell_volume                     6372.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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      100.0(3)
_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 0.845
_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    -85.00  11.00   1.00    9.95    --  -11.16 -38.00 -90.00   96
  2  \w    -70.00  24.00   1.00    9.95    --  -11.16 -19.00 -30.00   94
;
_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      0.0038864000
_diffrn_orient_matrix_UB_12      0.0275419000
_diffrn_orient_matrix_UB_13      -0.0117585000
_diffrn_orient_matrix_UB_21      0.0517565000
_diffrn_orient_matrix_UB_22      -0.0021349000
_diffrn_orient_matrix_UB_23      0.0030131000
_diffrn_orient_matrix_UB_31      -0.0005124000
_diffrn_orient_matrix_UB_32      -0.0094024000
_diffrn_orient_matrix_UB_33      -0.0350098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17085
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.700
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.464
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.393
_reflns_number_gt                9866
_reflns_number_total             11202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02930h2.cif
_cod_data_source_block           cxb-9-20-1_auto
_cod_database_code               7130376
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P AG '
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.908
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C02M(H02C,H02L)
3.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00P(H00P), C00T(H00T), C00U(H00U), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C013(H013), C014(H014), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q),
 C01R(H01R), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K)
3.c Idealised Me refined as rotating group:
 C01G(H01D,H01G,H01H)
;
_shelx_res_checksum              78929
_shelx_hkl_checksum              93072
_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 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.590