Reticular chemistry guided single-linker constructed pillar-layered metal-organic frameworks <i>via</i> an <i>in situ</i> "one-pot" strategy.
Ma, Zhen-Sha; Yang, Hui; Xing, Kai; Zhou, Kang; Lu, Gonghao; Liu, Xiao-Yuan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13320–13325; doi:10.1039/d4dt01729c

data_7716954
_publ_section_title
;
 Reticular chemistry guided single-linker constructed pillar-layered
 metal-organic frameworks <i>via</i> an <i>in situ</i> "one-pot" strategy.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13320
_journal_page_last               13325
_journal_paper_doi               10.1039/d4dt01729c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C26 H15 N3 O4 Zn'
_chemical_formula_weight         498.78
_chemical_name_systematic        HIAM-3016-op
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.239(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.486(6)
_cell_length_b                   26.892(6)
_cell_length_c                   20.509(5)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      51.2535
_cell_measurement_theta_min      2.4725
_cell_volume                     14741(6)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-22 && APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'D8 VENTURE METLAJET'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24396
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        52.953
_diffrn_reflns_theta_max         52.953
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'Liquid X-ray Source'
_diffrn_source_current           2.86
_diffrn_source_type              'Excillum Metlajet'
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.297196
_exptl_absorpt_correction_T_min  0.184699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    0.449
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         24396
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1010
_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^)+(0.0826P)^2^+65.9808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14175
_reflns_number_total             24396
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00078
_twin_individual_twin_matrix_12  0.00235
_twin_individual_twin_matrix_13  -0.99941
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00011
_twin_individual_twin_matrix_23  0.00072
_twin_individual_twin_matrix_31  0.00025
_twin_individual_twin_matrix_32  0.99941
_twin_individual_twin_matrix_33  0.49906
_cod_data_source_file            d4dt01729c2.cif
_cod_data_source_block           231221LU_LGPZ194363_1_0m_5_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716954
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              30455
_shelx_fab_checksum              15978