Synthesis of metal–organic rectangles decorated with primary amide groups for the synergistic Lewis acid and Brønsted base heterogeneous catalysis
Chanda, Alokananda; Mandal, Sanjay K.; Catalysis Science & Technology 15 (2025) 6379–6390; doi:10.1039/D5CY00798D

data_1575278
_publ_section_title
;
 Synthesis of metal--organic rectangles decorated with primary amide
 groups for the synergistic Lewis acid and Br\/onsted base heterogeneous
 catalysis
;
_journal_issue                   21
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6379
_journal_page_last               6390
_journal_paper_doi               10.1039/D5CY00798D
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C70 H66 Cd2 N6 O14'
_chemical_formula_sum            'C70 H66 Cd2 N6 O14'
_chemical_formula_weight         1440.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                86.924(3)
_cell_angle_beta                 89.289(3)
_cell_angle_gamma                80.435(3)
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_cell_length_a                   11.0764(10)
_cell_length_b                   15.4916(15)
_cell_length_c                   18.8224(17)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.0366
_cell_measurement_theta_min      2.4030
_cell_volume                     3180.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa Photon III'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0161
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            148897
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
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_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Micro Focus'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     851
_refine_ls_number_reflns         11150
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+4.9653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                10775
_reflns_number_total             11150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00798d2.cif
_cod_data_source_block           2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575277--1575278.cif.
;
_cod_database_code               1575278
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              35860
_shelx_fab_checksum              13329