Synthesis of copper(ii) complex-functionalized Fe3O4@ISNA (ISNA = isonicotinic acid) as a magnetically recoverable nanomaterial: catalytic studies in alcohol oxidation and nitrophenol reduction, and TD-DFT studies
Mondal, Rimpa; Chakraborty, Aratrika; Zangrando, Ennio; Shukla, Madhulata; Chattopadhyay, Tanmay; New Journal of Chemistry 48 (2024) 7308–7322; doi:10.1039/D3NJ05440C

data_7063098
_publ_section_title
;
 Synthesis of copper(ii) complex-functionalized Fe3O4@ISNA (ISNA =
 isonicotinic acid) as a magnetically recoverable nanomaterial: catalytic
 studies in alcohol oxidation and nitrophenol reduction, and TD-DFT
 studies
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7308
_journal_page_last               7322
_journal_paper_doi               10.1039/D3NJ05440C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H24 Br2 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C28 H24 Br2 Cl2 Cu2 N4 O2'
_chemical_formula_weight         806.31
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2024-02-19 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   16.4255(16)
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.61
_cell_measurement_theta_min      5.97
_cell_volume                     1474.0(3)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'Bruker APEX3server_2016.5-0'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'DIAMOND 3.2k,Brandenburg,K.(1999)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.950
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_diffrn_reflns_theta_max         66.550
_diffrn_reflns_theta_min         5.406
_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause et al. J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
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_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0185(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0708P)^2^+1.5825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2464
_reflns_number_total             2465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05440c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063098--7063099.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063098
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.091
_shelx_estimated_absorpt_t_max   0.545
_shelx_res_checksum              13927
_shelx_hkl_checksum              64924