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_1575391
_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 O4 S'
_chemical_formula_sum            'C20 H21 N3 O4 S'
_chemical_formula_weight         399.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2n1pxb
_audit_creation_date             2023-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.78910(10)
_cell_length_b                   10.34730(10)
_cell_length_c                   21.3735(2)
_cell_measurement_reflns_used    20314
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      77.5070
_cell_measurement_theta_min      4.1250
_cell_volume                     1940.46(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_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 0.998
_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    -79.00 -14.00   0.50    0.60    --  -86.25  95.00 -30.00  130
  2  \w    -79.00  24.00   0.50    0.20    --  -48.70  95.00 -30.00  206
  3  \w     -6.00  23.00   0.50    0.20    --  -48.70  19.00  60.00   58
  4  \w    -32.00  24.00   0.50    0.20    --  -48.70  38.00  90.00  112
  5  \w    110.00 144.00   0.50    0.60    --  107.75  77.00   0.00   68
  6  \w     97.00 125.00   0.50    0.60    --  107.75  61.00 -60.00   56
  7  \w     98.00 124.00   0.50    0.60    --  107.75  61.00 -90.00   52
  8  \w    108.00 134.00   0.50    0.60    --  107.75  61.00-180.00   52
  9  \w    133.00 166.00   0.50    0.60    --  107.75  61.00 -90.00   66
 10  \w    140.00 175.00   0.50    0.60    --  107.75  61.00 -60.00   70
 11  \w     98.00 139.00   0.50    0.60    --  107.75  30.00 -90.00   82
 12  \w    115.00 141.00   0.50    0.60    --  107.75  15.00 -90.00   52
 13  \w     86.00 170.00   0.50    0.60    --  107.75  77.00  30.00  168
 14  \w    143.00 178.00   0.50    0.60    --  107.75  45.00  60.00   70
 15  \w    146.00 171.00   0.50    0.60    --  107.75  30.00 120.00   50
 16  \w    105.00 130.00   0.50    0.60    --  107.75  30.00 120.00   50
 17  \w    153.00 178.00   0.50    0.60    --  107.75  15.00 -90.00   50
 18  \w    134.00 178.00   0.50    0.60    --  107.75  15.00-180.00   88
 19  \w     97.00 153.00   0.50    0.60    --  107.75 125.00-120.00  112
 20  \w    105.00 178.00   0.50    0.60    --  107.75  95.00 -30.00  146
 21  \w    141.00 166.00   0.50    0.60    --  107.75 125.00  30.00   50
 22  \w     78.00 105.00   0.50    0.60    --  107.75 -77.00  30.00   54
 23  \w     49.00  75.00   0.50    0.60    --  107.75 -77.00  30.00   52
 24  \w     39.00  82.00   0.50    0.60    --  107.75 -77.00   0.00   86
 25  \w     52.00 105.00   0.50    0.60    --  107.75 -77.00-120.00  106
 26  \w     38.00  66.00   0.50    0.60    --  107.75 -77.00-180.00   56
 27  \w     36.00  61.00   0.50    0.60    --  107.75 -61.00-120.00   50
 28  \w     61.00 103.00   0.50    0.60    --  107.75 -77.00 -30.00   84
 29  \w     77.00 123.00   0.50    0.60    --  107.75-140.00  67.61   92
 30  \w     79.00 111.00   0.50    0.60    --  107.75-125.00  90.00   64
 31  \w     39.00  64.00   0.50    0.60    --  107.75-125.00  90.00   50
 32  \w     39.00  65.00   0.50    0.60    --  107.75-125.00 150.00   52
 33  \w     81.00 107.00   0.50    0.60    --  107.75-100.00  69.96   52
 34  \w     39.00  69.00   0.50    0.60    --  107.75-125.00  30.00   60
 35  \w     55.00  81.00   0.50    0.60    --  107.75-125.00   0.00   52
 36  \w     43.00  87.00   0.50    0.60    --  107.75-136.00-125.77   88
 37  \w     72.00  97.00   0.50    0.60    --  107.75 -95.00-180.00   50
 38  \w     36.00 105.00   0.50    0.60    --  107.75 -95.00-140.00  138
 39  \w     43.00  69.00   0.50    0.60    --  107.75 -95.00 -90.00   52
 40  \w    108.00 134.00   0.50    0.60    --  107.75 -88.00-135.34   52
 41  \w     85.00 111.00   0.50    0.60    --  107.75 -87.00-104.95   52
 42  \w     99.00 132.00   0.50    0.60    --  107.75 -83.00-115.51   66
 43  \w     39.00  75.00   0.50    0.60    --  107.75 -88.00-135.34   72
 44  \w     99.00 129.00   0.50    0.60    --  107.75 -82.00 165.92   60
 45  \w     36.00  86.00   0.50    0.60    --  107.75 -82.00 165.92  100
 46  \w     43.00  72.00   0.50    0.60    --  107.75 -95.00 150.00   58
 47  \w     -9.00  79.00   0.50    0.20    --   48.70 -95.00-140.00  176
 48  \w   -158.00 -83.00   0.50    0.60    --  -86.25 -95.00-140.00  150
 49  \w   -100.00 -74.00   0.50    0.20    --  -48.70-125.00 -90.00   52
 50  \w   -105.00 -79.00   0.50    0.20    --  -48.70-125.00   0.00   52
;
_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      0.0417072000
_diffrn_orient_matrix_UB_12      0.0109169000
_diffrn_orient_matrix_UB_13      0.0708326000
_diffrn_orient_matrix_UB_21      -0.0585921000
_diffrn_orient_matrix_UB_22      -0.1385199000
_diffrn_orient_matrix_UB_23      0.0095455000
_diffrn_orient_matrix_UB_31      0.1601777000
_diffrn_orient_matrix_UB_32      -0.0534453000
_diffrn_orient_matrix_UB_33      -0.0102851000
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.740
_diffrn_reflns_theta_min         4.144
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.17740
_exptl_absorpt_correction_T_min  0.07369
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          0.160
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0665P)^2^+0.6603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           3j
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_database_code               1575391
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H21N3O4S
_chemical_oxdiff_usercomment     C3636-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              10070
_shelx_hkl_checksum              51026
_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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.503