One-dimensional infinite chain Ag(i) complex with high quantum yield and TADF property: prepared by metal ion adjustment
Sun, Zhen-Zhou; Hu, Fu-Zhen; Gao, Cheng-Jie; Mou, Wen-Long; Wang, Guo; Zhu, Ning; Pan, Xun; Li, Zhong-Feng; Han, Hong-Liang; Fu, Hongbing; Xin, Xiu-Lan; Dai, Lixiong; Jin, Qiong-Hua; Qiu, Qi-Ming; CrystEngComm 25 (2023) 5405–5412; doi:10.1039/D3CE00764B

data_7247277
_publ_section_title
;
 One-dimensional infinite chain Ag(i) complex with high quantum yield and
 TADF property: prepared by metal ion adjustment
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5405
_journal_page_last               5412
_journal_paper_doi               10.1039/D3CE00764B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H36 Ag N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Ag F3 N6 O3 P2 S'
_chemical_formula_weight         979.68
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9056(2)
_cell_length_b                   22.9786(2)
_cell_length_c                   14.7403(2)
_cell_measurement_reflns_used    16873
_cell_measurement_temperature    172.97(10)
_cell_measurement_theta_max      73.5440
_cell_measurement_theta_min      4.0450
_cell_volume                     4208.17(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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    -89.00  17.00   0.50    1.50    --    0.00 -37.00  90.00  212
  2  \w    -27.00  17.00   0.50    1.50    --    0.00 -37.00-180.00   88
  3  \w     32.00  62.00   0.50    1.50    --    0.00  37.00-120.00   60
  4  \w     -2.00  23.00   0.50    1.50    --    0.00  37.00-120.00   50
  5  \w     41.00 125.00   0.50    6.00    --   94.60 -82.00-180.00  168
  6  \w    112.00 182.00   0.50    6.00    --   94.60  82.00-120.00  140
  7  \w      5.00  76.00   0.50    6.00    --   94.60 -77.00 120.00  142
  8  \w     77.00 102.00   0.50    6.00    --   94.60 -61.00-180.00   50
  9  \w     72.00 180.00   0.50    6.00    --   94.60  61.00 -60.00  216
 10  \w     80.00 106.00   0.50    6.00    --   94.60 -82.00  90.00   52
 11  \w      5.00  73.00   0.50    6.00    --   94.60 -61.00-180.00  136
 12  \w     71.00 183.00   0.50    6.00    --   94.60  61.00  30.00  224
 13  \w     96.00 126.00   0.50    6.00    --   94.60 -82.00 -90.00   60
 14  \w     83.00 109.00   0.50    6.00    --   94.60 -82.00  30.00   52
 15  \w     67.00 126.00   0.50    6.00    --   94.60 -82.00  -9.46  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077672000
_diffrn_orient_matrix_UB_12      -0.0668699000
_diffrn_orient_matrix_UB_13      0.0043060000
_diffrn_orient_matrix_UB_21      0.1217330000
_diffrn_orient_matrix_UB_22      0.0042284000
_diffrn_orient_matrix_UB_23      0.0704062000
_diffrn_orient_matrix_UB_31      -0.0223136000
_diffrn_orient_matrix_UB_32      -0.0001404000
_diffrn_orient_matrix_UB_33      0.0934025000
_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  0.0895
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24089
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+9.6167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6555
_reflns_number_total             7350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00764b2.cif
_cod_data_source_block           zn-265
_cod_depositor_comments
'Adding full bibliography for 7247275--7247277.cif.'
_cod_original_cell_volume        4208.15(13)
_cod_database_code               7247277
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 P2 S2 O4 F7 Ag1'
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(S1A)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(C46A)=1-FVAR(2)
 Sof(C46)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C18(H18), C8(H8), C2(H2), C13(H13), C43(H43), C1(H1),
 C45(H45), C39(H39), C35(H35), C28(H28), C41(H41), C32(H32), C9(H9), C26(H26),
 C44(H44), C42(H42), C15(H15), C38(H38), C17(H17), C22(H22), C37(H37), C29(H29),
  C14(H14), C25(H25), C36(H36), C30(H30), C16(H16), C23(H23), C24(H24), C31(H31)
;
_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 5.474
_oxdiff_exptl_absorpt_empirical_full_min 0.171