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_1575392
_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         'C18 H17 N3 O2 S, 2(C2 H6 O S)'
_chemical_formula_sum            'C22 H29 N3 O4 S3'
_chemical_formula_weight         495.66
_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.cc2n1pv8
_audit_creation_date             2022-08-29
_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                97.5406(8)
_cell_angle_beta                 97.5177(7)
_cell_angle_gamma                94.5922(7)
_cell_formula_units_Z            2
_cell_length_a                   8.20740(6)
_cell_length_b                   8.83930(8)
_cell_length_c                   17.27472(17)
_cell_measurement_reflns_used    45819
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6300
_cell_measurement_theta_min      2.5660
_cell_volume                     1225.681(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (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      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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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     38.00  65.00   0.50    0.10    --  107.75 -77.00 120.00   54
  2  \w     79.00 104.00   0.50    0.10    --  107.75 -77.00 120.00   50
  3  \w     71.00 105.00   0.50    0.10    --  107.75 -77.00  60.00   68
  4  \w     36.00  83.00   0.50    0.10    --  107.75 -77.00  90.00   94
  5  \w     38.00  64.00   0.50    0.10    --  107.75 -77.00  60.00   52
  6  \w     45.00  70.00   0.50    0.10    --  107.75 -62.00 149.75   50
  7  \w     37.00  79.00   0.50    0.10    --  107.75 -77.00 -90.00   84
  8  \w     74.00 102.00   0.50    0.10    --  107.75 -77.00-150.00   56
  9  \w     42.00  68.00   0.50    0.10    --  107.75 -77.00-150.00   52
 10  \w     37.00  67.00   0.50    0.10    --  107.75 -61.00-180.00   60
 11  \w     55.00  97.00   0.50    0.10    --  107.75 -77.00-180.00   84
 12  \w     42.00  68.00   0.50    0.10    --  107.75 -61.00-150.00   52
 13  \w     45.00  70.00   0.50    0.10    --  107.75 -61.00 -90.00   50
 14  \w     36.00  70.00   0.50    0.10    --  107.75 -61.00 -30.00   68
 15  \w     39.00  70.00   0.50    0.10    --  107.75 -61.00   0.00   62
 16  \w     37.00  68.00   0.50    0.10    --  107.75 -61.00-120.00   62
 17  \w     44.00  70.00   0.50    0.10    --  107.75 -61.00  60.00   52
 18  \w     36.00  61.00   0.50    0.10    --  107.75 -61.00  90.00   50
 19  \w     36.00  70.00   0.50    0.10    --  107.75 -61.00 120.00   68
 20  \w    102.00 140.00   0.50    0.10    --  107.75  15.00  60.00   76
 21  \w    122.00 176.00   0.50    0.10    --  107.75  77.00 120.00  108
 22  \w     89.00 114.00   0.50    0.10    --  107.75  77.00 120.00   50
 23  \w     36.00 130.00   0.50    0.05    --   58.00  77.00 107.51  188
 24  \w     44.00 138.00   0.50    0.05    --   66.00  77.00  30.35  188
 25  \w    153.00 178.00   0.50    0.10    --  107.75  77.00  60.00   50
 26  \w     86.00 139.00   0.50    0.10    --  107.75  77.00  60.00  106
 27  \w    123.00 178.00   0.50    0.10    --  107.75  77.00 -60.00  110
 28  \w    136.00 172.00   0.50    0.10    --  107.75  77.00 -90.00   72
 29  \w    141.00 177.00   0.50    0.10    --  107.75  77.00-120.00   72
 30  \w     87.00 147.00   0.50    0.10    --  107.75  77.00-150.00  120
 31  \w     90.00 121.00   0.50    0.10    --  107.75  77.00 -90.00   62
 32  \w     86.00 111.00   0.50    0.10    --  107.75  77.00 -60.00   50
 33  \w     88.00 136.00   0.50    0.10    --  107.75  77.00-120.00   96
 34  \w    135.00 170.00   0.50    0.10    --  107.75  77.00  30.00   70
 35  \w    142.00 177.00   0.50    0.10    --  107.75  77.00   0.00   70
 36  \w     88.00 118.00   0.50    0.10    --  107.75  77.00 -30.00   60
 37  \w     86.00 115.00   0.50    0.10    --  107.75  77.00  30.00   58
 38  \w     86.00 135.00   0.50    0.10    --  107.75  77.00  90.00   98
 39  \w     87.00 140.00   0.50    0.10    --  107.75  77.00 150.00  106
 40  \w     33.00 125.00   0.50    0.05    --   54.00  76.00 105.41  184
 41  \w     37.00 130.00   0.50    0.05    --   58.00  76.00  65.82  186
 42  \w     86.00 112.00   0.50    0.10    --  107.75  77.00   0.00   52
 43  \w     87.00 178.00   0.50    0.10    --  107.75  75.00 164.07  182
 44  \w     49.00 142.00   0.50    0.05    --   70.00  76.00-105.75  186
 45  \w     88.00 142.00   0.50    0.10    --  107.75  77.00-180.00  108
 46  \w     34.00 125.00   0.50    0.05    --   54.00  74.00-169.30  182
 47  \w     46.00 138.00   0.50    0.05    --   66.00  72.00-167.65  184
 48  \w     33.00 125.00   0.50    0.05    --   54.00  76.00-108.85  184
 49  \w     42.00 134.00   0.50    0.05    --   62.00  73.00   4.70  184
 50  \w     81.00 107.00   0.50    0.10    --   98.00  66.00 161.22   52
 51  \w    141.00 170.00   0.50    0.10    --  107.75  61.00  60.00   58
 52  \w     46.00 138.00   0.50    0.05    --   66.00  72.00 147.20  184
 53  \w     95.00 141.00   0.50    0.10    --  107.75  61.00 120.00   92
 54  \w     95.00 129.00   0.50    0.10    --  107.75  61.00  60.00   68
 55  \w     91.00 159.00   0.50    0.10    --  107.75  68.00 -28.72  136
 56  \w    103.00 157.00   0.50    0.10    --  107.75  61.00 -60.00  108
 57  \w     93.00 135.00   0.50    0.10    --  107.75  61.00 -90.00   84
 58  \w     94.00 121.00   0.50    0.10    --  107.75  61.00-120.00   54
 59  \w     93.00 127.00   0.50    0.10    --  107.75  61.00-150.00   68
 60  \w    123.00 177.00   0.50    0.10    --  107.75  61.00-180.00  108
 61  \w    139.00 169.00   0.50    0.10    --  107.75  61.00-150.00   60
 62  \w     93.00 130.00   0.50    0.10    --  107.75  61.00   0.00   74
 63  \w     93.00 164.00   0.50    0.10    --  107.75  61.00 -30.00  142
 64  \w     95.00 172.00   0.50    0.10    --  107.75  61.00  30.00  154
 65  \w     98.00 161.00   0.50    0.10    --  107.75  61.00  90.00  126
 66  \w    116.00 147.00   0.50    0.10    --  107.75  61.00 150.00   62
 67  \w    100.00 144.00   0.50    0.10    --  107.75  45.00 150.00   88
 68  \w    153.00 178.00   0.50    0.10    --  107.75  45.00 150.00   50
 69  \w    113.00 159.00   0.50    0.10    --  107.75  30.00  90.00   92
 70  \w    129.00 156.00   0.50    0.10    --  107.75  45.00  60.00   54
 71  \w    139.00 166.00   0.50    0.10    --  107.75  45.00   0.00   54
 72  \w     97.00 174.00   0.50    0.10    --  107.75  45.00-120.00  154
 73  \w    100.00 125.00   0.50    0.10    --  107.75  30.00-150.00   50
 74  \w    144.00 178.00   0.50    0.10    --  107.75  30.00 -90.00   68
 75  \w    119.00 176.00   0.50    0.10    --  107.75  30.00 -60.00  114
 76  \w    139.00 169.00   0.50    0.10    --  107.75 129.00 131.84   60
 77  \w    128.00 176.00   0.50    0.10    --  107.75 125.00 120.00   96
 78  \w    117.00 164.00   0.50    0.10    --  107.75 125.00  90.00   94
 79  \w    103.00 178.00   0.50    0.10    --  107.75 111.00 178.00  150
 80  \w     27.00 120.00   0.50    0.05    --   48.70  77.00 150.00  186
 81  \w     39.00 122.00   0.50    0.05    --   48.70  19.00  90.00  166
 82  \w     39.00 122.00   0.50    0.05    --   48.70  19.00 -30.00  166
 83  \w     27.00 120.00   0.50    0.05    --   48.70  77.00 -30.00  186
 84  \w     27.00 120.00   0.50    0.05    --   48.70  77.00 -60.00  186
 85  \w     27.00 120.00   0.50    0.05    --   48.70  77.00-120.00  186
 86  \w    -18.00  23.00   0.50    0.05    --   14.00  99.00-178.73   82
 87  \w      5.00  41.00   0.50    0.05    --   34.00  92.00 -76.86   72
 88  \w      2.00  43.00   0.50    0.05    --   30.00  90.00  66.18   82
 89  \w    -93.00 -64.00   0.50    0.10    --  -86.25 -77.00 120.00   58
 90  \w    -96.00 -64.00   0.50    0.10    --  -86.25 -77.00  30.00   64
 91  \w    -90.00 -64.00   0.50    0.10    --  -86.25 -77.00   0.00   52
 92  \w    -92.00 -66.00   0.50    0.10    --  -86.25 -76.00 -52.73   52
 93  \w   -147.00 -64.00   0.50    0.10    --  -86.25 -77.00 -90.00  166
 94  \w   -138.00 -45.00   0.50    0.05    --  -66.00 -76.00-149.76  186
 95  \w    -89.00 -64.00   0.50    0.10    --  -86.25 -77.00-120.00   50
 96  \w    -90.00 -65.00   0.50    0.10    --  -86.25 -75.00 -70.61   50
 97  \w    -85.00 -57.00   0.50    0.10    --  -78.00 -75.00  32.04   56
 98  \w    -82.00 -57.00   0.50    0.10    --  -78.00 -74.00  39.32   50
 99  \w    -82.00 -57.00   0.50    0.10    --  -78.00 -74.00  71.76   50
100  \w    -82.00 -57.00   0.50    0.10    --  -78.00 -74.00 126.19   50
101  \w   -101.00 -66.00   0.50    0.10    --  -86.25 -73.00 133.34   70
102  \w   -146.00-120.00   0.50    0.10    --  -86.25 -73.00 155.08   52
103  \w    -94.00 -66.00   0.50    0.10    --  -86.25 -73.00 155.08   56
104  \w   -145.00 -54.00   0.50    0.10    --  -74.00 -73.00  46.36  182
105  \w    -99.00 -66.00   0.50    0.10    --  -86.25 -72.00  89.46   66
106  \w    -99.00 -66.00   0.50    0.10    --  -86.25 -73.00  15.86   66
107  \w    -79.00 -54.00   0.50    0.10    --  -74.00 -73.00 -43.50   50
108  \w   -123.00 -66.00   0.50    0.10    --  -86.25 -72.00-117.90  114
109  \w   -127.00 -97.00   0.50    0.10    --  -86.25 -72.00-167.76   60
110  \w    -92.00 -66.00   0.50    0.10    --  -86.25 -72.00-167.76   52
111  \w   -107.00 -66.00   0.50    0.10    --  -86.25 -73.00-146.38   82
112  \w   -138.00 -47.00   0.50    0.05    --  -66.00 -69.00 -97.17  182
113  \w   -138.00 -49.00   0.50    0.05    --  -66.00 -65.00 -82.51  178
114  \w    -96.00 -68.00   0.50    0.10    --  -86.25 -69.00 -54.53   56
115  \w   -104.00 -69.00   0.50    0.10    --  -86.25 -65.00 -42.13   70
116  \w   -142.00 -53.00   0.50    0.10    --  -70.00 -64.00 -47.42  178
117  \w    -99.00 -67.00   0.50    0.10    --  -86.25 -70.00 176.70   64
118  \w   -138.00 -47.00   0.50    0.05    --  -66.00 -69.00 173.43  182
119  \w   -158.00 -81.00   0.50    0.10    --  -86.25-111.00  84.00  154
120  \w   -120.00 -27.00   0.50    0.05    --  -48.70 -77.00  30.00  186
121  \w   -121.00 -39.00   0.50    0.05    --  -48.70 -38.00  60.00  164
122  \w   -120.00 -27.00   0.50    0.05    --  -48.70 -77.00-180.00  186
123  \w     95.00 132.00   0.50    0.10    --  107.75 -83.00-109.67   74
124  \w     82.00 110.00   0.50    0.10    --  107.75-125.00-120.00   56
125  \w     79.00 111.00   0.50    0.10    --  107.75-125.00-180.00   64
126  \w     37.00  63.00   0.50    0.10    --  107.75-125.00-180.00   52
127  \w     43.00  77.00   0.50    0.10    --  107.75-125.00-120.00   68
128  \w     34.00  95.00   0.50    0.05    --   48.70-125.00   0.00  122
129  \w     36.00  61.00   0.50    0.10    --  107.75-125.00 120.00   50
130  \w     66.00  92.00   0.50    0.10    --  107.75-125.00 120.00   52
131  \w     65.00 111.00   0.50    0.10    --  107.75-125.00  90.00   92
132  \w     24.00  88.00   0.50    0.05    --   48.70-111.00  84.00  128
133  \w     37.00  62.00   0.50    0.10    --  107.75-125.00   0.00   50
134  \w     77.00 111.00   0.50    0.10    --  107.75-125.00   0.00   68
135  \w     36.00 108.00   0.50    0.10    --  107.75-111.00  84.00  144
136  \w     36.00  61.00   0.50    0.10    --  107.75-107.00 -15.07   50
137  \w     80.00 105.00   0.50    0.10    --  107.75 -95.00  30.00   50
138  \w     80.00 105.00   0.50    0.10    --  107.75 -95.00  90.00   50
139  \w     83.00 108.00   0.50    0.10    --  107.75-107.00 -15.07   50
140  \w     38.00  63.00   0.50    0.10    --  107.75 -95.00  90.00   50
141  \w     80.00 105.00   0.50    0.10    --  107.75 -95.00 -30.00   50
142  \w     40.00  66.00   0.50    0.10    --  107.75 -95.00 -30.00   52
143  \w     74.00 108.00   0.50    0.10    --  107.75-111.00 -66.65   68
144  \w     81.00 107.00   0.50    0.10    --  107.75-114.00 -92.60   52
145  \w     38.00  63.00   0.50    0.10    --  107.75 -83.00-109.67   50
146  \w     37.00  81.00   0.50    0.10    --  107.75 -95.00-180.00   88
147  \w    -43.00  24.00   0.50    0.05    --  -48.70  38.00-180.00  134
148  \w    -82.00  -2.00   0.50    0.05    --  -48.70 111.00 178.00  160
149  \w    -72.00 -47.00   0.50    0.10    --  -86.25 111.00 178.00   50
;
_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      0.0294920000
_diffrn_orient_matrix_UB_12      0.1118534000
_diffrn_orient_matrix_UB_13      -0.0591887000
_diffrn_orient_matrix_UB_21      0.1072562000
_diffrn_orient_matrix_UB_22      0.1123865000
_diffrn_orient_matrix_UB_23      0.0663722000
_diffrn_orient_matrix_UB_31      0.1543599000
_diffrn_orient_matrix_UB_32      -0.0779182000
_diffrn_orient_matrix_UB_33      -0.0187854000
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.810
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0400P)^2^+0.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5112
_reflns_number_total             5196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_database_code               1575392
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C3395
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.462
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.52
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O1 \\sim O20-S20
 with sigma of 0.02
 S20-C21 \\sim S20-C21A
 with sigma of 0.02
 S20-C22 \\sim S20-C22A
 with sigma of 0.02
 C21-S1 \\sim C21A-S1
 with sigma of 0.02
 C22-S1 \\sim C22A-S1
 with sigma of 0.02
3. Rigid bond restraints
 C5, S5
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S20)
Uanis(O20) = Uanis(O1)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
5. Others
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(S1)=Sof(O1)=1-FVAR(1)
 Sof(S20)=Sof(O20)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C18(H18), C12(H12), C15(H15), C9(H9), C16(H16), C17(H17),
 C10(H10), C11(H11)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C21(H21D,H21E,H21F), C22(H22D,H22E,H22F),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,
 H22C)
;
_shelx_res_checksum              10646
_shelx_hkl_checksum              11386
_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 0.833