Two pillared-layer metal-organic frameworks based on the pinwheel trinuclear carboxylate-clusters of Zn(II) and Co(II): synthesis, crystal structures, magnetic study, and Lewis acid catalysis.
Das, Moyna; Jaswal, Vishakha; Bhambri, Himanshi; Das, Prasenjit; Maity, Suvendu; Ghosh, Prasanta; Mandal, Sanjay K.; Sarkar, Madhushree; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1449–1460; doi:10.1039/d2dt04106e

data_7712033
_publ_section_title
;
 Two pillared-layer metal-organic frameworks based on the pinwheel
 trinuclear carboxylate-clusters of Zn(II) and Co(II): synthesis, crystal
 structures, magnetic study, and Lewis acid catalysis.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1449
_journal_page_last               1460
_journal_paper_doi               10.1039/d2dt04106e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C65 H47 Co3 N3 O13, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C66.5 H50.5 Co3 N3.5 O13.5'
_chemical_formula_weight         1291.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.133(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8959(12)
_cell_length_b                   13.9672(10)
_cell_length_c                   24.4832(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.0219
_cell_measurement_theta_min      2.1669
_cell_volume                     6427.8(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45216
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11357
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0880
_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^)+(0.1503P)^2^+32.6296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2767
_reflns_number_gt                9586
_reflns_number_total             11357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04106e2.cif
_cod_data_source_block           Co-MOF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712032--7712033.cif.
;
_cod_original_formula_sum        'C66.50 H50.50 Co3 N3.50 O13.50'
_cod_database_code               7712033
_shelx_res_checksum              10024
_shelx_hkl_checksum              38250