Synthesis, structure, magnetic properties and biological activity of supramolecular copper(II) and nickel(II) complexes with a Schiff base ligand derived from vitamin B6.
Mukherjee, Tirtha; Costa Pessoa, João; Kumar, Amit; Sarkar, Asit R.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2594–2607; doi:10.1039/c2dt31575k

data_7022066
_publ_section_title
;
 Synthesis, structure, magnetic properties and biological activity of
 supramolecular copper(II) and nickel(II) complexes with a Schiff base
 ligand derived from vitamin B6.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2594
_journal_page_last               2607
_journal_paper_doi               10.1039/c2dt31575k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C23 H31 N5 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C23 H35 N5 Ni O6'
_chemical_formula_weight         536.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CRYSTALS (Betteridge et al., 2003)'
_cell_angle_alpha                90
_cell_angle_beta                 118.618(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.768(4)
_cell_length_b                   7.0751(10)
_cell_length_c                   18.218(3)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      5.04
_cell_volume                     2576.1(7)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 3.0(Brandenburg,199)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\j-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14273
_diffrn_reflns_theta_full        25.265
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0490
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0490
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0001899
_refine_ls_shift/su_mean         0.0000176
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.08P)^2^ +10.49P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                1950
_reflns_number_total             2322
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c2dt31575k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7022066