Versatile coordination behaviour of a multi-dentate Schiff base with manganese(II), copper(II) and zinc(II) ions and their corrosion inhibition study
Mishra, Monika; Tiwari, Karishma; Singh, Ashish Kumar; Singh, Vinod P.; Inorganica Chimica Acta 425 (2015) 36–45; doi:10.1016/j.ica.2014.10.026

data_1518325
_publ_section_title
;
 Versatile coordination behaviour of a multi-dentate Schiff base with
 manganese(II), copper(II) and zinc(II) ions and their corrosion
 inhibition study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              36
_journal_page_last               45
_journal_paper_doi               10.1016/j.ica.2014.10.026
_journal_volume                  425
_journal_year                    2015
_chemical_formula_moiety         'C16 H15 Cu N3 O2, C2 H6 O S'
_chemical_formula_sum            'C18 H21 Cu N3 O3 S'
_chemical_formula_weight         422.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.740(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1639(4)
_cell_length_b                   9.6526(3)
_cell_length_c                   18.9701(6)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1271
_cell_measurement_theta_min      2.9770
_cell_volume                     1860.26(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3110
_reflns_number_total             5022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CIF.cif
_cod_data_source_block           Cu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518325