Cd(ii) coordination compounds as heterogeneous catalysts for microwave-assisted peroxidative oxidation of toluene and 1-phenylethanol
Sutradhar, Manas; Roy Barman, Tannistha; Alegria, Elisabete C. B. A.; Lapa, Hugo M.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; New Journal of Chemistry 44 (2020) 9163–9171; doi:10.1039/D0NJ01408G

data_7059573
_publ_section_title
;
 Cd(ii) coordination compounds as heterogeneous catalysts for
 microwave-assisted peroxidative oxidation of toluene and 1-phenylethanol
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9163
_journal_page_last               9171
_journal_paper_doi               10.1039/D0NJ01408G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C17 H17 Cd N3 O4'
_chemical_formula_sum            'C17 H17 Cd N3 O4'
_chemical_formula_weight         439.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-03-21 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.791(4)
_cell_angle_gamma                90
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_cell_length_c                   12.5273(12)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.27
_cell_volume                     1773.4(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
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_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       Plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0162P)^2^+4.4708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3171
_reflns_number_total             3628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01408g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059573--7059574.cif.

 Adding full bibliography for 7059573--7059574.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059573
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_shelx_res_checksum              45050