Proton controlled synthesis of two dicopper(II) complexes and their magnetic and biomimetic catalytic studies along with probing the binding mode of the substrate to the metal centre
Jana, Narayan Ch.; Ghorai, Pravat; Brandão, Paula; Jaglicic, Zvonko; Panja, Anangamohan; Dalton Transactions  (2021) –; doi:10.1039/D1DT02369A

data_7708443
_publ_section_title
;
 Proton controlled synthesis of two dicopper(II) complexes and their
 magnetic and biomimetic catalytic studies along with probing the binding
 mode of the substrate to the metal centre
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02369A
_journal_year                    2021
_chemical_formula_sum            'C25.64 H55.28 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1036.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.655(2)
_cell_angle_beta                 97.899(2)
_cell_angle_gamma                95.664(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3209(5)
_cell_length_b                   13.3592(9)
_cell_length_c                   21.4725(15)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.94
_cell_volume                     2063.6(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11173
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9436
_reflns_number_total             11173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02369a2.cif
_cod_data_source_block           complex-1
_cod_database_code               7708443
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              25154
_shelx_hkl_checksum              71605
_shelx_fab_checksum              64620