Metal–organic frameworks with open metal sites act as efficient heterogeneous catalysts for Knoevenagel condensation and the Chan–Lam coupling reaction
Goswami, Anindita; Dutta, Prantik; Biradha, Kumar; CrystEngComm 25 (2023) 5092–5099; doi:10.1039/D3CE00663H

data_7247201
_publ_section_title
;
 Metal--organic frameworks with open metal sites act as efficient
 heterogeneous catalysts for Knoevenagel condensation and the Chan--Lam
 coupling reaction
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5092
_journal_page_last               5099
_journal_paper_doi               10.1039/D3CE00663H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C52 H84 Cd3 N6 O36'
_chemical_formula_weight         1706.45
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.065(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.833(5)
_cell_length_b                   10.2950(14)
_cell_length_c                   20.105(3)
_cell_measurement_reflns_used    10680
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.681
_cell_measurement_theta_min      2.835
_cell_volume                     7455.3(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20273
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.681
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.697
_exptl_transmission_factor_min   0.481
_refine_diff_density_max         2.197
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6679
_reflns_number_total             10680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00663h2.cif
_cod_data_source_block           Cd-CDA-MOF
_cod_depositor_comments
'Adding full bibliography for 7247201--7247202.cif.'
_cod_original_cell_volume        7455.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247201
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48082
_shelx_fab_checksum              7862