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_1575395
_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 H11 In O7, 3[C4H9NO], 1[H2O]'
_chemical_formula_sum            'C30 H40 In N3 O11'
_chemical_formula_weight         733.47
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-07-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.0141(5)
_cell_length_b                   29.0141(5)
_cell_length_c                   7.21360(10)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      72.5210
_cell_measurement_theta_min      3.0250
_cell_volume                     5258.97(15)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_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    -46.00  31.00   0.50   15.95    --  -43.19  60.00 -93.00  154
  2  \w     14.00  87.00   0.50   15.95    --   43.19-116.00  53.00  146
  3  \w   -174.00-103.00   0.50   63.80    -- -104.50 -80.00 -97.00  142
  4  \w   -174.00 -96.00   0.50   63.80    -- -104.50-116.00  53.00  156
  5  \w   -132.00 -89.00   0.50   63.80    -- -104.50 -15.00 120.00   86
  6  \w   -174.00-103.00   0.50   63.80    -- -104.50 -77.00   0.00  142
  7  \w     35.00  79.00   0.50   63.80    --  108.62 -77.00  30.00   88
  8  \w     35.00  63.00   0.50   63.80    --  108.62 -67.00 -82.00   56
  9  \w   -120.00 -29.00   0.50   15.95    --  -43.19 -38.00-180.00  182
 10  \w   -120.00 -29.00   0.50   15.95    --  -43.19 -38.00 -60.00  182
 11  \w   -132.00-107.00   0.50   63.80    -- -104.50 -15.00  30.00   50
;
_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      -0.0344794000
_diffrn_orient_matrix_UB_12      -0.0421786000
_diffrn_orient_matrix_UB_13      -0.1452415000
_diffrn_orient_matrix_UB_21      -0.0290099000
_diffrn_orient_matrix_UB_22      0.0310451000
_diffrn_orient_matrix_UB_23      -0.0430007000
_diffrn_orient_matrix_UB_31      0.0415996000
_diffrn_orient_matrix_UB_32      0.0318628000
_diffrn_orient_matrix_UB_33      -0.1504796000
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20893
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.888
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.886
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.801
_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    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0942P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                2580
_reflns_number_total             3721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           221019_11_inbttb_2_auto
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_original_cell_volume        5259.0(2)
_cod_database_code               1575395
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C30H150InN4O12
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.75(2)
 0.25(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C4-C3
 1.35 with sigma of 0.001
4. Rigid body (RIGU) restrains
 C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H5A(0.25) H5B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 O5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1034 electrons were 
found in a volume of 3233\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H9NO], 1[H2O] per Asymmetric Unit 
which account for 924 electrons 
per unit cell.
;
_shelx_res_checksum              17594
_shelx_hkl_checksum              6836
_shelx_fab_checksum              52225
_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 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.679