Friedländer, Knoevenagel, and Michael Reactions Employing the Same MOF: Synthesis, Structure, and Heterogeneous Catalytic Studies of ([Zn(1,4-NDCA)(3-BPDB)0.5]·(DMF)(MeOH) and [Cd4(1,4-NDCA)4(3-BPDB)4]·2(DMF)
Sarkar, Anupam; Mistry, Subhradeep; Natarajan, Srinivasan; The Journal of Physical Chemistry C 125 (2021) 27230–27240; doi:10.1021/acs.jpcc.1c08474

data_1565901
_publ_section_title
;
 Friedl\"ander, Knoevenagel, and Michael Reactions Employing the Same MOF:
 Synthesis, Structure, and Heterogeneous Catalytic Studies of
 ([Zn(1,4-NDCA)(3-BPDB)0.5]&#x00B7;(DMF)(MeOH) and
 [Cd4(1,4-NDCA)4(3-BPDB)4]&#x00B7;2(DMF)
;
_journal_issue                   49
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              27230
_journal_page_last               27240
_journal_paper_doi               10.1021/acs.jpcc.1c08474
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C48 H33 Cd2 N8 O8, C3 H7 N O'
_chemical_formula_sum            'C51 H40 Cd2 N9 O9'
_chemical_formula_weight         1147.74
_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_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 93.872(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0129(5)
_cell_length_b                   21.0765(8)
_cell_length_c                   15.0463(6)
_cell_measurement_reflns_used    13446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.512
_cell_measurement_theta_min      1.665
_cell_volume                     4433.7(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 30.512
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'f\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         1.665
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       Block
_exptl_crystal_F_000             2308.0
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.902
_exptl_transmission_factor_min   0.862
_refine_diff_density_max         3.725
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+19.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10643
_reflns_number_total             13446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c08474_si_004.cif
_cod_data_source_block           II_Cd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565901
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              66059
_shelx_hkl_checksum              99959