Enhanced sorption in an indium-acetylenedicarboxylate metal-organic framework with unexpected chains of <i>cis</i>-μ-OH-connected {InO<sub>6</sub>} octahedra.
Woschko, Dennis; Yilmaz, Süheyla; Jansen, Christian; Spieß, Alex; Oestreich, Robert; Matemb Ma Ntep, Tobie J.; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 52 (2023) 977–989; doi:10.1039/d2dt03719j

data_7711940
_publ_section_title
;
 Enhanced sorption in an indium-acetylenedicarboxylate metal-organic
 framework with unexpected chains of <i>cis</i>-&#x3bc;-OH-connected
 {InO<sub>6</sub>} octahedra.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              977
_journal_page_last               989
_journal_paper_doi               10.1039/d2dt03719j
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H In O5 + solvent'
_chemical_formula_sum            'C4 H In O5'
_chemical_formula_weight         243.87
_chemical_name_systematic
catena-[acetylenedicarboxylate-\kO:O':O'':O'''-(\m-hydroxido-\kO:O)indium(III)]
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8021(7)
_cell_length_b                   9.8021(7)
_cell_length_c                   12.8120(10)
_cell_measurement_reflns_used    6739
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.3475
_cell_measurement_theta_min      2.6165
_cell_volume                     1230.99(16)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND 4.3.1 (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans, \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         2.078
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0095
_refine_ls_R_factor_gt           0.0094
_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^)+(0.0096P)^2^+0.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0245
_refine_ls_wR_factor_ref         0.0246
_reflns_Friedel_coverage         0.609
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1266
_reflns_number_total             1284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03719j38.cif
_cod_data_source_block           In-adc_P4122
_cod_depositor_comments
'Adding full bibliography for 7711940--7711941.cif.'
_cod_original_cell_volume        1231.0(2)
_cod_database_code               7711940
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              6340
_shelx_fab_checksum              20511