Azide-mediated unusual in situ transformation of Mannich base to Schiff-Mannich base and isolation of their Cu(II) complexes: crystal structure, theoretical inspection and anticancer activities
Das, Debasis; Mukherjee, Somali; Hansda, Sili; Nandi, Sudeshna; Acharya, Krishnendu; Chakraborty, Tonmoy; Samanta, Debabrata; Dalton Transactions  (2021) –; doi:10.1039/D1DT01740C

data_7708050
_publ_section_title
;
 Azide-mediated unusual in situ transformation of Mannich base to
 Schiff-Mannich base and isolation of their Cu(II) complexes: crystal
 structure, theoretical inspection and anticancer activities
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01740C
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 Br2 Cu2 N2 O8, 2(Cl O4), 1.5(H2 O)'
_chemical_formula_sum            'C28 H41 Br2 Cl2 Cu2 N2 O17.5'
_chemical_formula_weight         1043.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.913(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1007(10)
_cell_length_b                   18.4273(16)
_cell_length_c                   18.8427(17)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.55
_cell_volume                     3853.9(6)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36232
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.312
_diffrn_reflns_theta_min         1.546
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Bruker AXS Inc., Madison, Wisconsin, USA
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+7.3860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3830
_reflns_number_total             6979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01740c2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H41 Br2 Cl2 Cu2 N2 O17.50'
_cod_database_code               7708050
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59191
_shelx_hkl_checksum              48051