On metal-organic framework isomers, and the SF<sub>6</sub> sorption and fluorescence of an In and a Zr MOF with a tritopic linker.
Li, Hao; Amombo Noa, Francoise M.; Åhlén, Michelle; Cao, Zhejian; Andréasson, Joakim; Cheung, Ocean; Öhrström, Lars; Chemical communications (Cambridge, England) 61 (2025) 14129–14132; doi:10.1039/d5cc02180d

data_1575393
_publ_section_title
;
 On metal-organic framework isomers, and the SF<sub>6</sub> sorption and
 fluorescence of an In and a Zr MOF with a tritopic linker.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14129
_journal_page_last               14132
_journal_paper_doi               10.1039/d5cc02180d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C20 H21 N3 O S2'
_chemical_formula_sum            'C20 H21 N3 O S2'
_chemical_formula_weight         383.52
_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
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2n1pw9
_audit_creation_date             2024-06-26
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                72.506(4)
_cell_angle_beta                 77.901(4)
_cell_angle_gamma                83.548(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1644(3)
_cell_length_b                   9.0953(4)
_cell_length_c                   13.4123(7)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4750
_cell_measurement_theta_min      5.0930
_cell_volume                     927.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.124a 64-bit (release 23-05-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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     27.00  87.00   0.50    0.06    --   44.12-114.00  60.00  120
  2  \w    -34.00  27.00   0.50    0.06    --   44.12 -19.00  60.00  122
  3  \w    -34.00  27.00   0.50    0.06    --   44.12 -19.00 -60.00  122
  4  \w     -1.00  81.00   0.50    0.06    --   44.12 -99.00-150.00  164
  5  \w     34.00  94.00   0.50    0.06    --   44.12-125.00-180.00  120
  6  \w     -1.00  81.00   0.50    0.06    --   44.12 -99.00-150.00  164
  7  \w    -34.00  27.00   0.50    0.06    --   44.12 -19.00-180.00  122
  8  \w    105.00 130.00   0.50    0.26    --  117.50 -82.00   3.16   50
  9  \w     47.00 111.00   0.50    0.26    --  117.50-125.00  60.00  128
 10  \w     47.00 111.00   0.50    0.26    --  117.50-125.00 150.00  128
 11  \w     48.00  73.00   0.50    0.26    --  117.50-125.00   0.00   50
 12  \w     47.00 111.00   0.50    0.26    --  117.50-125.00 -30.00  128
 13  \w     86.00 111.00   0.50    0.26    --  117.50-125.00   0.00   50
 14  \w     47.00  86.00   0.50    0.26    --  117.50-125.00  90.00   78
 15  \w     47.00 109.00   0.50    0.26    --  117.50-114.00  60.00  124
 16  \w     62.00 111.00   0.50    0.26    --  117.50-125.00-120.00   98
 17  \w     47.00 111.00   0.50    0.26    --  117.50-125.00-180.00  128
 18  \w     47.00 111.00   0.50    0.26    --  117.50-125.00-180.00  128
 19  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00-180.00  120
 20  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00-120.00  120
 21  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00 -90.00  120
 22  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00 -60.00  120
 23  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00 -30.00  120
 24  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00   0.00  120
 25  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00  60.00  120
 26  \w     45.00 105.00   0.50    0.26    --  117.50 -95.00 150.00  120
 27  \w     67.00  93.00   0.50    0.26    --  117.50 -95.00  90.00   52
 28  \w     45.00 150.00   0.50    0.26    --  117.50 -88.00 -91.03  210
 29  \w     45.00 149.00   0.50    0.26    --  117.50 -87.00-170.29  208
 30  \w     45.00 149.00   0.50    0.26    --  117.50 -87.00-170.29  208
 31  \w    122.00 147.00   0.50    0.26    --  117.50 -87.00-170.29   50
 32  \w     87.00 113.00   0.50    0.26    --  117.50 -84.00-152.48   52
 33  \w     89.00 115.00   0.50    0.26    --  117.50 -88.00 -91.03   52
 34  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00   0.00  120
 35  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00 -60.00  120
 36  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00-150.00  120
 37  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00-120.00  120
 38  \w     77.00 103.00   0.50    0.26    --  117.50 -77.00 -90.00   52
 39  \w     45.00  71.00   0.50    0.26    --  117.50 -61.00 -30.00   52
 40  \w     45.00  71.00   0.50    0.26    --  117.50 -61.00  30.00   52
 41  \w     45.00  71.00   0.50    0.26    --  117.50 -61.00  60.00   52
 42  \w     55.00 105.00   0.50    0.26    --  117.50 -77.00  60.00  100
 43  \w     64.00  90.00   0.50    0.26    --  117.50  -1.00 167.79   52
 44  \w     45.00  71.00   0.50    0.26    --  117.50 -61.00 120.00   52
 45  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00 150.00  120
 46  \w     45.00 105.00   0.50    0.26    --  117.50 -77.00 120.00  120
 47  \w     45.00  70.00   0.50    0.26    --  117.50 -61.00 -90.00   50
 48  \w     86.00 178.00   0.50    0.26    --  117.50  15.00 -90.00  184
 49  \w     91.00 178.00   0.50    0.26    --  117.50  77.00-150.00  174
 50  \w     91.00 178.00   0.50    0.26    --  117.50  77.00 -30.00  174
 51  \w     91.00 178.00   0.50    0.26    --  117.50  77.00 -30.00  174
 52  \w    120.00 146.00   0.50    0.26    --  117.50  61.00 -30.00   52
 53  \w     98.00 178.00   0.50    0.26    --  117.50  45.00   0.00  160
 54  \w     91.00 178.00   0.50    0.26    --  117.50  77.00  90.00  174
 55  \w    109.00 135.00   0.50    0.26    --  117.50  45.00 150.00   52
 56  \w     17.00 118.00   0.50    0.06    --   44.12  77.00 -60.00  202
 57  \w     17.00 118.00   0.50    0.06    --   44.12  77.00 -60.00  202
 58  \w    101.00 159.00   0.50    0.26    --  117.50  45.00-180.00  116
 59  \w     98.00 178.00   0.50    0.26    --  117.50  30.00-150.00  160
 60  \w     98.00 178.00   0.50    0.26    --  117.50  30.00 -90.00  160
 61  \w     98.00 178.00   0.50    0.26    --  117.50  45.00 -60.00  160
 62  \w    113.00 139.00   0.50    0.26    --  117.50  30.00   0.00   52
 63  \w     87.00 113.00   0.50    0.26    --  117.50  15.00 -90.00   52
 64  \w     86.00 178.00   0.50    0.26    --  117.50  15.00  30.00  184
 65  \w    104.00 163.00   0.50    0.26    --  117.50  30.00  90.00  118
 66  \w     86.00 178.00   0.50    0.26    --  117.50  15.00 150.00  184
 67  \w     95.00 178.00   0.50    0.26    --  117.50 125.00 120.00  166
 68  \w    102.00 178.00   0.50    0.26    --  117.50 114.00 151.00  152
 69  \w     95.00 178.00   0.50    0.26    --  117.50 125.00 150.00  166
 70  \w    128.00 154.00   0.50    0.26    --  117.50 125.00 120.00   52
 71  \w    -27.00  35.00   0.50    0.06    --  -44.12  19.00-180.00  124
 72  \w    -43.00  32.00   0.50    0.06    --  -44.12  38.00  60.00  150
 73  \w    -83.00 -26.00   0.50    0.26    --  -96.00 114.00 151.00  114
 74  \w    -83.00  -5.00   0.50    0.06    --  -44.12 114.00 151.00  156
 75  \w    -51.00 -21.00   0.50    0.26    --  -96.00  45.00  90.00   60
 76  \w   -170.00 -76.00   0.50    0.26    --  -96.00 -54.00 126.35  188
 77  \w   -166.00 -80.00   0.50    0.26    --  -96.00-114.00  60.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1706631000
_diffrn_orient_matrix_UB_12      0.0795279000
_diffrn_orient_matrix_UB_13      0.0335374000
_diffrn_orient_matrix_UB_21      -0.0271132000
_diffrn_orient_matrix_UB_22      0.0492063000
_diffrn_orient_matrix_UB_23      -0.1159985000
_diffrn_orient_matrix_UB_31      -0.0865163000
_diffrn_orient_matrix_UB_32      -0.1512689000
_diffrn_orient_matrix_UB_33      0.0209869000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.763
_diffrn_reflns_theta_min         3.516
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0352P)^2^+0.5261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3900
_reflns_number_total             4029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_database_code               1575393
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H21N3OS2
_chemical_oxdiff_usercomment     c3927
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.450
_reflns_odcompleteness_completeness 97.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     81.42
_olex2_refinement_description
;
1. 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
2. Rigid bond restraints
 S6, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              59946
_shelx_hkl_checksum              54533
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.792