A reticular chemistry approach to constructing metal-organic frameworks with <i>hmc</i> topology using organic cage building blocks.
Lin, Lin; Wang, Zihao; Zhao, Xinhui; Alezi, Dalal; Jia, Jiangtao; Chemical communications (Cambridge, England) 62 (2026) 2603–2606; doi:10.1039/d5cc06047h

data_7135481
_publ_section_title
;
 A reticular chemistry approach to constructing metal-organic frameworks
 with <i>hmc</i> topology using organic cage building blocks.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2603
_journal_page_last               2606
_journal_paper_doi               10.1039/d5cc06047h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C66 H18 N6 O41 Zn5'
_chemical_formula_sum            'C66 H18 N6 O41 Zn5'
_chemical_formula_weight         1877.71
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.578(9)
_cell_length_b                   38.578(9)
_cell_length_c                   38.578(9)
_cell_measurement_reflns_used    8898
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      59.794
_cell_measurement_theta_min      3.250
_cell_volume                     57414(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            63091
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.744
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.7561.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.869
_exptl_crystal_description       block
_exptl_crystal_F_000             14944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1118P)^2^+129.6590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1541
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06047h2.cif
_cod_data_source_block           6
_cod_original_cell_volume        57414(40)
_cod_database_code               7135481
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O8, Zn2, Zn3, O9, O2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, Zn1, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, O1, Zn2, O8, Zn3, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Zn1 \\sim O6 \\sim O7: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Zn3 \\sim O9 \\sim Zn2 \\sim O8 \\sim O1 \\sim O2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O5 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1 \\sim O2 \\sim Zn3 \\sim Zn2 \\sim O8 \\sim O9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O1, O2, O3, O4, O6, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5)
6.a Riding coordinates:
 C5(H5), C11(H11)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              1310
_shelx_hkl_checksum              2136
_shelx_fab_checksum              8970
_olex2_submission_special_instructions 'No special instructions were received'