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_7247275
_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 Cu N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Cu F3 N6 O3 P2 S'
_chemical_formula_weight         935.35
_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_block_doi                 10.5517/ccdc.csd.cc2682xh
_audit_creation_date             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2980(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.06366(10)
_cell_length_b                   9.17342(6)
_cell_length_c                   24.46359(14)
_cell_measurement_reflns_used    18316
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6420
_cell_measurement_theta_min      4.8520
_cell_volume                     4252.35(4)
_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 (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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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    -17.00  63.00   0.50    0.50    --    0.00  37.00-180.00  160
  2  \w     19.00  58.00   0.50    0.50    --    0.00  19.00 150.00   78
  3  \w      3.00  79.00   0.50    0.50    --    0.00  57.00  30.00  152
  4  \w    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  5  \w     87.00 130.00   0.50    1.00    --   94.60  45.00   0.00   86
  6  \w     75.00 182.00   0.50    1.00    --   94.60  45.00  30.00  214
  7  \w     78.00 114.00   0.50    1.00    --   94.60 -45.00-180.00   72
  8  \w     75.00 178.00   0.50    1.00    --   94.60  45.00  60.00  206
  9  \w     72.00 154.00   0.50    1.00    --   94.60  61.00 -30.00  164
 10  \w      5.00 100.00   0.50    1.00    --   94.60 -61.00-180.00  190
 11  \w     99.00 144.00   0.50    1.00    --   94.60  30.00 -60.00   90
 12  \w     13.00  62.00   0.50    1.00    --   94.60 -45.00-180.00   98
 13  \w     52.00  78.00   0.50    1.00    --   94.60 -45.00 -30.00   52
;
_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      -0.0507197000
_diffrn_orient_matrix_UB_12      -0.0673232000
_diffrn_orient_matrix_UB_13      -0.0465991000
_diffrn_orient_matrix_UB_21      0.0559721000
_diffrn_orient_matrix_UB_22      -0.1153384000
_diffrn_orient_matrix_UB_23      -0.0097141000
_diffrn_orient_matrix_UB_31      -0.0299606000
_diffrn_orient_matrix_UB_32      -0.1018708000
_diffrn_orient_matrix_UB_33      0.0418471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.923
_diffrn_reflns_theta_min         3.635
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64759
_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    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0390P)^2^+2.7630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7900
_reflns_number_total             8361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00764b2.cif
_cod_data_source_block           20180703-9
_cod_depositor_comments
'Adding full bibliography for 7247275--7247277.cif.'
_cod_database_code               7247275
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N5 P2 Cu1 F3 S3 O3'
_reflns_odcompleteness_completeness 99.95
_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.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C3(H3), C9(H9), C23(H23), C16(H16), C8(H8), C42(H42),
 C41(H41), C17(H17), C24(H24), C39(H39), C22(H22), C13(H13), C14(H14), C2(H2),
 C43(H43), C45(H45), C10(H10), C29(H29), C32(H32), C44(H44), C35(H35), C26(H26),
  C31(H31), C30(H30), C18(H18), C1(H1), C25(H25), C19(H19), C36(H36), C28(H28)
;
_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 3.149
_oxdiff_exptl_absorpt_empirical_full_min 0.621