Metal ion substitution and aldehyde exchange for CuII4 aggregates from two types of piperazine-based Schiff base ligands: Synthesis, X-ray structures, magnetic studies and theoretical validation
Basak, Dipmalya; Ray, Debashis; Inorganica Chimica Acta 503 (2020) 119439–; doi:10.1016/j.ica.2020.119439

data_1565363
_publ_section_title
;
 Metal ion substitution and aldehyde exchange for CuII4 aggregates from
 two types of piperazine-based Schiff base ligands: Synthesis, X-ray
 structures, magnetic studies and theoretical validation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119439
_journal_paper_doi               10.1016/j.ica.2020.119439
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety
'C46 H62 Cu4 N8 O10, 2(Cl O4), C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C49 H73 Cl2 Cu4 N9 O21'
_chemical_formula_weight         1449.27
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 96.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.434(16)
_cell_length_b                   15.399(13)
_cell_length_c                   21.478(18)
_cell_measurement_reflns_used    54486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.867
_cell_measurement_theta_min      1.376
_cell_volume                     6053(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54486
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.867
_diffrn_reflns_theta_max         24.867
_diffrn_reflns_theta_min         1.376
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10231
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0910
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2714
_refine_ls_wR_factor_ref         0.3259
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5931
_reflns_number_total             10231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119439.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565363