Solvent dependent ligand transformation in a dinuclear copper (II) complex of a compartmental Mannich-base ligand: synthesis, characterization, bio-relevant catalytic promiscuity and magnetic study
Das, Debasis; Majumder, Ishani; Chakraborty, Prateeti; Das, Sudhanshu; Kara, Hulya; Chattopadhyay, Shymal Kumar; Zangrando, Ennio; RSC Adv.  (2015) –; doi:10.1039/C5RA05776K

data_7220665
_publ_section_title
;
 Solvent dependent ligand transformation in a dinuclear copper (II)
 complex of a compartmental Mannich-base ligand: synthesis,
 characterization, bio-relevant catalytic promiscuity and magnetic study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05776K
_journal_year                    2015
_chemical_formula_moiety         'C27 H36 Cl2 Cu2 N2 O13, H2 O'
_chemical_formula_sum            'C27 H38 Cl2 Cu2 N2 O14'
_chemical_formula_weight         812.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.176(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6577(14)
_cell_length_b                   14.6519(14)
_cell_length_c                   16.6876(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3590.3(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.675
_diffrn_measured_fraction_theta_max 0.850
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_laue_measured_fraction_full 0.675
_diffrn_reflns_laue_measured_fraction_max 0.850
_diffrn_reflns_number            4388
_diffrn_reflns_point_group_measured_fraction_full 0.675
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.231
_diffrn_reflns_theta_min         1.424
_exptl_absorpt_coefficient_mu    1.398
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1672
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0834
_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^)+(0.0940P)^2^+14.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2944
_reflns_number_total             4388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra05776k2.cif
_cod_data_source_block           dd622
_cod_database_code               7220665
_shelxl_version_number           2014/6
_shelx_res_checksum              57071
_shelx_hkl_checksum              55409