Catalytic C-H Bond Activation and Knoevenagel Condensation Using Pyridine-2,3-Dicarboxylate-Based Metal-Organic Frameworks.
Pandey, Rampal; Singh, Durgesh; Thakur, Neha; Raj, Krishna K.; ACS omega 6 (2021) 13240–13259; doi:10.1021/acsomega.1c01155

data_4518700
_publ_section_title
;
 Catalytic C-H Bond Activation and Knoevenagel Condensation Using
 Pyridine-2,3-Dicarboxylate-Based Metal-Organic Frameworks.
;
_journal_issue                   20
_journal_name_full               'ACS omega'
_journal_page_first              13240
_journal_page_last               13259
_journal_paper_doi               10.1021/acsomega.1c01155
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C7 H7 Cd N O6'
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_cell_measurement_temperature    130(2)
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_cell_volume                     919.67(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.565
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    2.383
_exptl_crystal_colour            'Dirty White'
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_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_refine_diff_density_max         0.475
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0249
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.7511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c01155_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4518699--4518701.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518700
_shelx_shelxl_version_number     2016/6
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