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_7056399
_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         '2(C50 H86 Cu4 N4 O19), (C H4 O)'
_chemical_formula_sum            'C101 H176 Cu8 N8 O39'
_chemical_formula_weight         2634.91
_chemical_name_common            '(Cu4-Complex 1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                92.579(6)
_cell_angle_beta                 93.385(6)
_cell_angle_gamma                117.938(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5480(16)
_cell_length_b                   12.7661(16)
_cell_length_c                   22.424(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      3.15
_cell_volume                     3157.1(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2000)'
_computing_data_collection       'Bruker SMART (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD DIFFRAKTOMETER'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39915
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         0.913
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.478
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         17399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1117
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1780P)^2^+11.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9346
_reflns_number_total             17399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00425g3.cif
_cod_data_source_block           dd463a
_cod_database_code               7056399
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              54788