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_1575394
_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         'C F3 O3 S, C4 H7 N2'
_chemical_formula_sum            'C5 H7 F3 N2 O3 S'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2n1pyc
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.3912(9)
_cell_length_c                   8.7864(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.68
_cell_volume                     903.74(9)
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0241
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.973
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_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.240
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0445P)^2^+0.7084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3043
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           HMPzOTf
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575394
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              33520
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