A rare 4-fold interpenetrated metal-organic framework constructed from an anionic indium-based node and a cationic dicopper linker.
Pappuru, Sreenath; Idrees, Karam B.; Chen, Zhijie; Shpasser, Dina; Gazit, Oz M.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6631–6636; doi:10.1039/d1dt00764e

data_7707167
_publ_section_title
;
 A rare 4-fold interpenetrated metal-organic framework constructed from an
 anionic indium-based node and a cationic dicopper linker.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6631
_journal_page_last               6636
_journal_paper_doi               10.1039/d1dt00764e
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C56 H55 Cu4 In N8 O12[+ solvent]'
_chemical_formula_sum            'C56 H55 Cu4 In N8 O12'
_chemical_formula_weight         1401.06
_chemical_name_common            'gaz1_sq (Sreenath)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.8006(17)
_cell_length_b                   31.8006(17)
_cell_length_c                   31.3820(13)
_cell_measurement_reflns_used    14471
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.351
_cell_measurement_theta_min      1.572
_cell_volume                     31736(3)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53739
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       needle
_exptl_crystal_F_000             11328
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Flack x determined using 2704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14471
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0937P)^2^+103.4805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8108
_reflns_number_total             14471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00764e2.cif
_cod_data_source_block           gaz1_sq
_cod_depositor_comments
'Adding full bibliography for 7707167--7707168.cif.'
_cod_original_cell_volume        31736(4)
_cod_database_code               7707167
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              40060
_shelx_hkl_checksum              35784
_shelx_fab_checksum              81118