Unusual chemistry of Cu(ii) salan complexes: synthesis, characterization and superoxide dismutase activity
Roy, Satabdi; Banerjee, Atanu; Lima, Sudhir; Horn Jr, Adolfo; Sampaio, Raquel M. S. N.; Ribeiro, Nádia; Correia, Isabel; Avecilla, Fernando; Carvalho, M. Fernanda N. N.; Kuznetsov, Maxim L.; Pessoa, João Costa; Kaminsky, Werner; Dinda, Rupam; New Journal of Chemistry 44 (2020) 11457–11470; doi:10.1039/D0NJ01892A

data_7059713
_publ_section_title
;
 Unusual chemistry of Cu(ii) salan complexes: synthesis, characterization
 and superoxide dismutase activity
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11457
_journal_page_last               11470
_journal_paper_doi               10.1039/D0NJ01892A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H42 Cl2 Cu N2 O3 S'
_chemical_formula_sum            'C28 H42 Cl2 Cu N2 O3 S'
_chemical_formula_weight         621.14
_chemical_name_common            SA_35
_chemical_name_systematic
;
 SA_35
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-07-13T11:29:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-31 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 88.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4263(11)
_cell_length_b                   10.4815(7)
_cell_length_c                   22.0703(19)
_cell_measurement_reflns_used    19872
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3105.1(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_av_unetI/netI     0.145
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19872
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                1952
_reflns_number_total             5643
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0nj01892a2.cif
_cod_data_source_block           new
_cod_depositor_comments
;Adding full bibliography for 7059712--7059715.cif.

 Adding full bibliography for 7059712--7059715.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059713