Face-directed assembly of tailored isoreticular MOFs using centring structure-directing agents
Barsukova, Marina; Sapianik, Aleksandr; Guillerm, Vincent; Shkurenko, Aleksander; Shaikh, Aslam C.; Parvatkar, Prakash; Bhatt, Prashant M.; Bonneau, Mickaele; Alhaji, Abdulhadi; Shekhah, Osama; Balestra, Salvador R. G.; Semino, Rocio; Maurin, Guillaume; Eddaoudi, Mohamed; Nature Synthesis  (2023) 1–; doi:10.1038/s44160-023-00401-8

data_1570034
_publ_section_title
;
 Face-directed assembly of tailored isoreticular MOFs using centring
 structure-directing agents
;
_journal_name_full               'Nature Synthesis'
_journal_page_first              1
_journal_paper_doi               10.1038/s44160-023-00401-8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety
'In3 O (C24 H12 N3 O6)2 (C40 H24.8 N8 In0.2 Br0.2)0.25 (C51 H36 N4)0.67 1+, (Br 1-)'
_chemical_formula_sum            'C92 H54.4 Br1.05 In3.05 N10.67 O13'
_chemical_formula_weight         1951.30
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   57.3644(11)
_cell_length_b                   57.3644(11)
_cell_length_c                   57.3644(11)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.78
_cell_measurement_theta_min      2.44
_cell_volume                     188768(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        33.130
_diffrn_reflns_theta_max         33.130
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.0928
_exptl_absorpt_correction_T_min  0.0471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.5075.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.412
_exptl_crystal_description       cube
_exptl_crystal_F_000             23310
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     716
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1767P)^2^+1424.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5169
_reflns_number_total             6333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            44160_2023_401_MOESM14_ESM.cif
_cod_data_source_block           In-sod-ZMOF-327
_cod_original_cell_volume        188768(11)
_cod_original_formula_sum        'C92 H54.40 Br1.05 In3.05 N10.67 O13'
_cod_database_code               1570034
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.868
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              42170
_shelx_hkl_checksum              4910
_shelx_fab_checksum              22177