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_1575396
_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         'C108 H64 O44 Zr6, 16[C3H7NO], 4[C2H4O2]'
_chemical_formula_sum            'C108 H64 O44 Zr6'
_chemical_formula_weight         2612.91
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-31
_audit_creation_method
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_audit_update_record
;
2025-08-06 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.3152(3)
_cell_length_b                   24.3152(3)
_cell_length_c                   18.9359(4)
_cell_measurement_reflns_used    11512
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      71.3840
_cell_measurement_theta_min      2.5550
_cell_volume                     11195.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.57a 64-bit (release 20-05-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_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    -80.00   0.00   0.50    7.92    --  -43.19 104.00-155.00  160
  2  \w    -34.00  18.00   0.50    7.92    --   43.19 -35.00 -48.00  104
  3  \w   -168.00 -90.00   0.50   31.69    -- -104.50 -35.00 -48.00  156
  4  \w     34.00  92.00   0.50   31.69    --  108.62 -95.00-164.00  116
  5  \w     34.00  92.00   0.50   31.69    --  108.62-104.00 103.00  116
  6  \w    -15.00  34.00   0.50    7.92    --  -43.19  38.00 -60.00   98
  7  \w    -34.00  22.00   0.50    7.92    --   43.19 -38.00 -90.00  112
  8  \w   -132.00 -89.00   0.50   31.69    -- -104.50 -15.00 150.00   86
  9  \w   -132.00 -89.00   0.50   31.69    -- -104.50 -15.00 -30.00   86
 10  \w    -72.00 -30.00   0.50   31.69    -- -104.50  77.00-180.00   84
 11  \w    -72.00 -30.00   0.50   31.69    -- -104.50  77.00 -60.00   84
 12  \w    -72.00 -30.00   0.50   31.69    -- -104.50  77.00 150.00   84
 13  \w   -120.00 -29.00   0.50    7.92    --  -43.19 -38.00   0.00  182
 14  \w      3.00  40.00   0.50    7.92    --   43.19 -99.00  60.00   74
 15  \w     30.00 124.00   0.50    7.92    --   43.19  19.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0548083000
_diffrn_orient_matrix_UB_12      0.0203027000
_diffrn_orient_matrix_UB_13      -0.0318181000
_diffrn_orient_matrix_UB_21      -0.0270192000
_diffrn_orient_matrix_UB_22      0.0553197000
_diffrn_orient_matrix_UB_23      -0.0184701000
_diffrn_orient_matrix_UB_31      0.0171669000
_diffrn_orient_matrix_UB_32      0.0230747000
_diffrn_orient_matrix_UB_33      0.0724945000
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27461
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.040
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.000107(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           221019-5_zrbttb_auto
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_original_cell_volume        11195.5(4)
_cod_database_code               1575396
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C168 H200 N20 O62 Zr6 '
_chemical_oxdiff_usercomment     '100 dC'
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid body (RIGU) restrains
 O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O7A)=1-FVAR(1)
 Sof(O5A)=0.5*(1-FVAR(2))
 Sof(O5)=0.5*FVAR(2)
 Sof(O7)=FVAR(1)
 Fixed Sof: H2(0.5)
4.a Ternary CH refined with riding coordinates:
 O2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C22(H22), C23(H23),
 C25(H25)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1668 electrons were 
found in a volume of 7429\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 0.5[C2H4O2]  per Asymmetric Unit 
which account for 1536 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97985
_shelx_hkl_checksum              74732
_shelx_fab_checksum              3906
_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.745