Synthesis and characterization of copper(ii) complexes: their catalytic behavior towards alcohol oxidation using NaOCl as the oxidant
Roy, Suparna; Barma, Arpita; Muhuri, Debasmita; Ghosh, Pritam; Roy, Partha; New Journal of Chemistry 48 (2024) 14948–14957; doi:10.1039/D4NJ03011G

data_7063435
_publ_section_title
;
 Synthesis and characterization of copper(ii) complexes: their catalytic
 behavior towards alcohol oxidation using NaOCl as the oxidant
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14948
_journal_page_last               14957
_journal_paper_doi               10.1039/D4NJ03011G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C36 H40 Cu N2 O2'
_chemical_formula_sum            'C36 H40 Cu N2 O2'
_chemical_formula_weight         596.24
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         3.180
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.826
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.078
_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         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2550
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03011g2.cif
_cod_data_source_block           shelx
_cod_database_code               7063435
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              64976
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