A robust ultra-microporous cationic aluminum-based metal-organic framework with a flexible tetra-carboxylate linker
Nandi, Shyamapada; Mansouri, Asma; Dovgaliuk, Iurii; Boullay, Philippe; Patriarche, Gilles; Cornu, Ieuan; Florian, Pierre; Mouchaham, Georges; Serre, Christian; Communications Chemistry 6 (2023) 1–8; doi:10.1038/s42004-023-00938-x

data_1569546
_publ_section_title
;
 A robust ultra-microporous cationic aluminum-based metal-organic
 framework with a flexible tetra-carboxylate linker
;
_journal_issue                   1
_journal_name_full               'Communications Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1038/s42004-023-00938-x
_journal_volume                  6
_journal_year                    2023
_chemical_formula_moiety
'2(C51 Al9 O42), 4(C7), 0.083(C24 O12), 6(Cl), 8(O), 24(C0.50)'
_chemical_formula_sum            'C144 Al18 Cl6 O93'
_chemical_formula_weight         3915.77
_chemical_name_common            MIP-213(Al)
_chemical_name_systematic
' Aluminum cloride (5, 5'-Methylenediisophthalate)'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   14.2995(3)
_cell_length_b                   14.2995(3)
_cell_length_c                   24.3801(10)
_cell_measurement_temperature    298
_cell_volume                     4317.3(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 GaliPIX3D
_diffrn_measurement_device_type  EMPYREAN
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5061
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.026267
_pd_meas_2theta_range_max        109.98688
_pd_meas_2theta_range_min        2.16099
_pd_meas_number_of_points        4107
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.026267
_pd_proc_2theta_range_max        109.9720
_pd_proc_2theta_range_min        2.1461
_pd_proc_ls_background_function  manual
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.0121
_pd_proc_ls_prof_wR_expected     1.4680
_pd_proc_ls_prof_wR_factor       8.4905
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   5.7837
_refine_ls_number_parameters     23
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     41
_refine_ls_R_I_factor            13.1259
_refine_ls_shift/su_max          0.01
_cod_data_source_file            42004_2023_938_MOESM3_ESM.cif
_cod_data_source_block           MIP-213(Al)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1569546
_pd_proc_ls_prof_cr_factor       18.8992
_pd_proc_ls_prof_cwr_factor      19.7292
_pd_proc_ls_prof_cwr_expected    3.4112
_pd_proc_ls_prof_chi2            33.4508
_pd_proc_ls_prof_echi2           33.6577