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_7716955
_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_moiety         'C26 H15 N3 O4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H29 N5 O6 Zn'
_chemical_formula_weight         644.97
_chemical_name_systematic        HIAM-3016
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-06 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.961(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.630(2)
_cell_length_b                   26.8008(19)
_cell_length_c                   20.3644(16)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.15
_cell_volume                     14687.0(19)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.855
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8675.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.583
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         16814
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0878P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10261
_reflns_number_total             16814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01729c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        14686.9(19)
_cod_database_code               7716955
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O5A \\sim C29A \\sim N4A \\sim C28A \\sim C27A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C30 \\sim N5 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(O5A)=Sof(C29A)=Sof(H29A)=Sof(N4A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(O5)=Sof(N4)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C22(H22), C17(H17), C21(H21), C24(H24), C18(H18), C19(H19), C7(H7),
 C3(H3), C16(H16), C6(H6), C25(H25), C4(H4), C10(H10), C9(H9), C30(H30),
 C29(H29), C29A(H29A)
4.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              37880
_shelx_fab_checksum              54921
_olex2_submission_special_instructions 'No special instructions were received'