Nuclearity dependent solvent contribution on the catechol oxidase activity of novel Copper(II) complexes derived from Mannich-base ligand platforms: synthesis, crystal structure and mechanism
Sanyal, Ria; Ketkov, Sergey Yu.; Purkait, Suranjana; Mautner, Franz Andreas; Zhigulin, Grigory; Das, Debasis; New J. Chem. 41 (2017) 8586–8597; doi:10.1039/C7NJ00425G

data_7056400
_publ_section_title
;
 Nuclearity dependent solvent contribution on the catechol oxidase
 activity of novel Copper(II) complexes derived from Mannich-base ligand
 platforms: synthesis, crystal structure and mechanism
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8586
_journal_page_last               8597
_journal_paper_doi               10.1039/C7NJ00425G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C21 H38 Cu2 N2 O6, 2(Cl O4), 2(H O0.50)'
_chemical_formula_sum            'C21 H40 Cl2 Cu2 N2 O15'
_chemical_formula_weight         758.55
_chemical_name_common            '(complex 2)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1226(7)
_cell_length_b                   11.7431(8)
_cell_length_c                   29.958(2)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.40
_cell_volume                     3209.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.614
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1524P)^2^+13.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2793
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00425g3.cif
_cod_data_source_block           dd498c
_cod_database_code               7056400
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              34997