Acridine based metal-organic framework host-guest featuring efficient photoelectrochemical-type photodetector and white LED
Wang, Huarui; Tian, Xu-Ke; Zhang, Ji-Rui; Wen, Meng-Yao; Yang, Xiao-Gang; Dalton Transactions  (2022) –; doi:10.1039/D2DT01649D

data_7710711
_publ_section_title
;
 Acridine based metal-organic framework host-guest featuring efficient
 photoelectrochemical-type photodetector and white LED
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01649D
_journal_year                    2022
_chemical_formula_moiety         'C40 H32 Cd3 O20, H2 O, C13 H10 N, 2(C6 H5 N)'
_chemical_formula_sum            'C65 H54 Cd3 N3 O21'
_chemical_formula_weight         1550.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.185(3)
_cell_angle_beta                 100.971(3)
_cell_angle_gamma                107.234(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3911(4)
_cell_length_b                   17.2576(7)
_cell_length_c                   19.1393(7)
_cell_measurement_reflns_used    11490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1390
_cell_measurement_theta_min      3.4950
_cell_volume                     2959.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.815
_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    -12.00  16.00   1.00   13.00    --  -13.57 -99.00 -30.00   28
  2  \w     16.00  79.00   1.00   13.00    --   14.89  57.00  60.00   63
  3  \w     -2.00  82.00   1.00   13.00    --   14.89  57.00 -90.00   84
  4  \w      3.00  84.00   1.00   13.00    --   14.89  38.00   0.00   81
  5  \w    -20.00  48.00   1.00   13.00    --   14.89 -99.00-180.00   68
  6  \w     -1.00  33.00   1.00   13.00    --   14.89  57.00 150.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133656000
_diffrn_orient_matrix_UB_12      -0.0107420000
_diffrn_orient_matrix_UB_13      -0.0402925000
_diffrn_orient_matrix_UB_21      0.0112007000
_diffrn_orient_matrix_UB_22      -0.0396308000
_diffrn_orient_matrix_UB_23      -0.0044609000
_diffrn_orient_matrix_UB_31      -0.0731649000
_diffrn_orient_matrix_UB_32      -0.0224503000
_diffrn_orient_matrix_UB_33      -0.0064740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0260P)^2^+9.5438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10435
_reflns_number_total             12205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01649d3.cif
_cod_data_source_block           q219
_cod_database_code               7710711
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1N1Cd1
_shelx_estimated_absorpt_t_max   0.777
_shelx_estimated_absorpt_t_min   0.738
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O21(H21A,H21B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C19(H19A,H19B), C29(H29A,H29B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C12(H12), C14(H14), C16(H16), C22(H22), C24(H24),
 C26(H26), C32(H32), C34(H34), C36(H36), N1(H1), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), N2(H2A), C56(H56),
 C57(H57), C58(H58), C59(H59), N3(H3), C62(H62), C63(H63), C64(H64), C65(H65)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C)
;
_shelx_res_checksum              8170
_shelx_hkl_checksum              7618
_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.585