Radical qubits photo-generated in acene-based metal-organic frameworks.
Orihashi, Kana; Yamauchi, Akio; Inoue, Miku; Parmar, Bhavesh; Fujiwara, Saiya; Kimizuka, Nobuo; Asada, Mizue; Nakamura, Toshikazu; Yanai, Nobuhiro; Dalton transactions (Cambridge, England : 2003) 53 (2024) 872–876; doi:10.1039/d3dt03959e

data_7714746
_publ_section_title
;
 Radical qubits photo-generated in acene-based metal-organic frameworks.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1039/d3dt03959e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C100 N8 O24 Zn6, 6(C3 N O), C4, [+ solvents]'
_chemical_formula_sum            'C100 H59 N8 O24 Zn6'
_chemical_formula_weight         2148.77
_chemical_name_systematic        DAT-MOF-3
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.451(2)
_cell_angle_beta                 110.314(2)
_cell_angle_gamma                90.019(2)
_cell_formula_units_Z            2
_cell_length_a                   18.5415(5)
_cell_length_b                   18.8522(3)
_cell_length_c                   23.5975(5)
_cell_measurement_reflns_used    27251
_cell_measurement_temperature    99.93(14)
_cell_measurement_theta_max      78.9320
_cell_measurement_theta_min      3.3360
_cell_volume                     7559.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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      99.93(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.954
_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    -66.00 -24.00   0.50    0.31    --  -31.57 138.00 -51.00   84
  2  \w    -68.00 -21.00   0.50    0.31    --  -31.57 132.00 132.00   94
  3  \w     34.00 100.00   0.50    0.31    --   31.57-132.00  62.00  132
  4  \w     47.00  97.00   0.50    0.31    --   31.57-138.00-113.00  100
  5  \w   -125.00 -90.00   0.50    1.24    --  -80.04-132.00  62.00   70
  6  \w    -72.00 -47.00   0.50    1.24    --  -80.04 138.00 -51.00   50
  7  \w   -146.00-121.00   0.50    1.24    --  -80.04-138.00-113.00   50
  8  \w    -80.00 -54.00   0.50    1.24    --  -80.04 132.00 132.00   52
  9  \w     39.00 101.00   0.50    1.24    --   80.04-132.00  62.00  124
 10  \w    103.00 128.00   0.50    1.24    --   80.04 132.00 132.00   50
 11  \w     29.00 108.00   0.50    1.24    --   80.04-138.00-113.00  158
 12  \w   -106.00 -64.00   0.50    1.29    -- -104.00 138.00 -51.00   84
 13  \w    -87.00 -62.00   0.50    1.29    -- -104.00 132.00 132.00   50
 14  \w   -116.00 -90.00   0.50    1.29    -- -104.00-138.00-113.00   52
 15  \w     94.00 119.00   0.50    1.29    --  128.50 132.00 132.00   50
 16  \w     53.00  78.00   0.50    1.29    --  128.50-138.00-113.00   50
 17  \w     48.00  73.00   0.50    1.29    --  128.50-132.00  62.00   50
 18  \w     22.00  47.00   0.50    0.31    --  -31.57  19.00  90.00   50
 19  \w     24.00  50.00   0.50    0.31    --  -31.57  19.00-180.00   52
 20  \w     21.00  50.00   0.50    0.31    --  -31.57  19.00  30.00   58
 21  \w      0.00  45.00   0.50    0.31    --  -31.57  38.00 -90.00   90
 22  \w     21.00  50.00   0.50    0.31    --  -31.57  19.00  60.00   58
 23  \w     24.00  50.00   0.50    0.31    --  -31.57  19.00 -60.00   52
 24  \w    -57.00 -26.00   0.50    0.31    --   31.57 -19.00 120.00   62
 25  \w    -53.00 -20.00   0.50    0.31    --   31.57 -19.00-180.00   66
 26  \w    -62.00 -20.00   0.50    0.31    --   31.57 -19.00 -30.00   84
 27  \w    -43.00  18.00   0.50    0.31    --   31.57 -38.00 -90.00  122
 28  \w    -58.00 -32.00   0.50    0.31    --   31.57 -19.00  60.00   52
 29  \w    -44.00   0.00   0.50    1.24    --  -80.04  61.00 150.00   88
 30  \w    -26.00   2.00   0.50    1.24    --  -80.04  45.00   0.00   56
 31  \w    -27.00  -1.00   0.50    1.24    --  -80.04  45.00 150.00   52
 32  \w    -71.00  -5.00   0.50    1.24    --  -80.04  77.00 -60.00  132
 33  \w   -164.00-125.00   0.50    1.24    --  -80.04 -30.00   0.00   78
 34  \w    -75.00 -20.00   0.50    1.24    --  -80.04 -30.00   0.00  110
 35  \w   -118.00 -89.00   0.50    1.24    --  -80.04 -30.00   0.00   58
 36  \w   -156.00 -88.00   0.50    1.24    --  -80.04 -61.00-150.00  136
 37  \w    -26.00   0.00   0.50    1.24    --  -80.04  45.00 -60.00   52
 38  \w     94.00 163.00   0.50    1.24    --   80.04  61.00  60.00  138
 39  \w     -6.00  19.00   0.50    1.24    --   80.04 -45.00 120.00   50
 40  \w     93.00 163.00   0.50    1.24    --   80.04  61.00-180.00  140
 41  \w     21.00  92.00   0.50    1.24    --   80.04 -94.00  90.00  142
 42  \w     25.00  50.00   0.50    1.24    --   80.04 -61.00  30.00   50
 43  \w     -2.00  52.00   0.50    1.24    --   80.04 -61.00-150.00  108
 44  \w     -4.00  24.00   0.50    1.24    --   80.04 -45.00-150.00   56
 45  \w    -61.00 -21.00   0.50    1.29    -- -104.00  77.00 120.00   80
 46  \w    -52.00 -27.00   0.50    1.29    -- -104.00  63.00  90.00   50
 47  \w    -73.00 -48.00   0.50    1.29    -- -104.00  77.00-120.00   50
 48  \w    -51.00 -24.00   0.50    1.29    -- -104.00  63.00 -60.00   54
 49  \w    -49.00 -23.00   0.50    1.29    -- -104.00  63.00-120.00   52
 50  \w   -146.00 -59.00   0.50    1.29    -- -104.00 -12.00 -90.00  174
 51  \w    -49.00 -23.00   0.50    1.29    -- -104.00  63.00 -30.00   52
 52  \w    -49.00 -21.00   0.50    1.29    -- -104.00  63.00 -90.00   56
 53  \w    -51.00 -22.00   0.50    1.29    -- -104.00  63.00  60.00   58
 54  \w    106.00 159.00   0.50    1.29    --  128.50 111.00 120.00  106
 55  \w     41.00  76.00   0.50    1.29    --  128.50 -77.00-120.00   70
 56  \w     35.00  93.00   0.50    1.29    --  128.50 -91.00  90.00  116
 57  \w     90.00 127.00   0.50    1.29    --  128.50  50.00  90.00   74
 58  \w     88.00 177.00   0.50    1.29    --  128.50  50.00-120.00  178
 59  \w     35.00  93.00   0.50    1.29    --  128.50 -91.00-120.00  116
 60  \w     68.00  93.00   0.50    1.29    --  128.50 -91.00 -30.00   50
 61  \w     35.00  61.00   0.50    1.29    --  128.50 -91.00 -30.00   52
 62  \w     38.00  93.00   0.50    1.29    --  128.50 -91.00 -60.00  110
 63  \w     37.00  93.00   0.50    1.29    --  128.50 -91.00 150.00  112
 64  \w     68.00  93.00   0.50    1.29    --  128.50 -91.00-180.00   50
 65  \w     35.00  61.00   0.50    1.29    --  128.50 -91.00-180.00   52
 66  \w     35.00  93.00   0.50    1.29    --  128.50 -91.00  60.00  116
 67  \w     60.00  87.00   0.50    1.29    --  128.50-111.00 150.00   54
 68  \w    108.00 142.00   0.50    1.29    --  128.50 111.00-180.00   68
 69  \w     63.00  93.00   0.50    1.29    --  128.50 -91.00  30.00   60
 70  \w     43.00  88.00   0.50    1.29    --  128.50-111.00 -30.00   90
 71  \w    109.00 145.00   0.50    1.29    --  128.50  77.00 120.00   72
 72  \w    124.00 151.00   0.50    1.29    --  128.50  77.00  30.00   54
 73  \w    131.00 175.00   0.50    1.29    --  128.50  50.00 -60.00   88
 74  \w     39.00  93.00   0.50    1.29    --  128.50 -91.00 -90.00  108
 75  \w     68.00  93.00   0.50    1.29    --  128.50 -91.00 120.00   50
 76  \w    110.00 152.00   0.50    1.29    --  128.50  77.00   0.00   84
 77  \w     37.00  63.00   0.50    1.29    --  128.50 -91.00 120.00   52
 78  \w     43.00  88.00   0.50    1.29    --  128.50-111.00-120.00   90
 79  \w     48.00  77.00   0.50    1.29    --  128.50 -77.00 150.00   58
 80  \w     91.00 178.00   0.50    1.29    --  128.50  50.00-180.00  174
 81  \w     40.00  82.00   0.50    1.29    --  128.50-107.00  37.16   84
 82  \w     60.00  93.00   0.50    1.29    --  128.50-111.00  90.00   66
 83  \w     45.00  93.00   0.50    1.29    --  128.50-111.00   0.00   96
 84  \w     50.00  93.00   0.50    1.29    --  128.50-111.00-150.00   86
 85  \w     68.00  93.00   0.50    1.29    --  128.50 -91.00-150.00   50
 86  \w    109.00 166.00   0.50    1.29    --  128.50  77.00 -90.00  114
 87  \w     54.00  79.00   0.50    1.29    --  128.50 -78.00 165.56   50
 88  \w     38.00  63.00   0.50    1.29    --  128.50 -91.00-150.00   50
 89  \w     68.00  93.00   0.50    1.29    --  128.50-111.00 -60.00   50
 90  \w     65.00  93.00   0.50    1.29    --  128.50 -91.00   0.00   56
 91  \w     57.00  93.00   0.50    1.29    --  128.50-111.00  60.00   72
 92  \w     37.00  62.00   0.50    1.29    --  128.50 -91.00   0.00   50
 93  \w    151.00 176.00   0.50    1.29    --  128.50  38.00 -90.00   50
 94  \w    143.00 177.00   0.50    1.29    --  128.50 111.00-120.00   68
 95  \w    111.00 174.00   0.50    1.29    --  128.50 111.00  90.00  126
 96  \w    128.00 171.00   0.50    1.29    --  128.50  77.00  60.00   86
 97  \w     91.00 136.00   0.50    1.29    --  128.50  38.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0769468000
_diffrn_orient_matrix_UB_12      0.0152956000
_diffrn_orient_matrix_UB_13      0.0097471000
_diffrn_orient_matrix_UB_21      -0.0427467000
_diffrn_orient_matrix_UB_22      -0.0179334000
_diffrn_orient_matrix_UB_23      -0.0705350000
_diffrn_orient_matrix_UB_31      -0.0120919000
_diffrn_orient_matrix_UB_32      -0.0802240000
_diffrn_orient_matrix_UB_33      0.0019007000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92099
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.105
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_description       plate
_exptl_crystal_F_000             2174
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         31500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.1110
_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^)+(0.1680P)^2^+63.8598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25830
_reflns_number_total             31500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03959e2.cif
_cod_data_source_block           231025_ta-mof_orihashi_auto
_cod_depositor_comments
'Adding full bibliography for 7714745--7714746.cif.'
_cod_database_code               7714746
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zn'
_reflns_odcompleteness_completeness 97.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C051(H05A,H05B), C053(H05C,H05D), C055(H05E,H05F)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01B(H01B), C01E(H01E), C01I(H01I), C01K(H01K), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C023(H023), C024(H024), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02D(H02D), C02E(H02E), C02G(H02G),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O), C02Q(H02Q),
 C02X(H02X), C02Y(H02Y), C032(H032), C033(H033), C034(H034), C036(H036),
 C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D),
 C03E(H03E), C03G(H03G), C03J(H03J), C03O(H03O), C044(H044), C046(H046),
 C04J(H04J), C04M(H04M), C04R(H04R), C04V(H04V), C04W(H04W)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              77926
_shelx_hkl_checksum              94671
_shelx_fab_checksum              21572
_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 2.571
_oxdiff_exptl_absorpt_empirical_full_min 0.401