Spectrophotometric Study of the Equilibria between Nickel(II) Schiff-Base Complexes and Alkaline Earth or Nickel(II) Cations in Acetonitrile Solution
Laura Carbonaro; Mauro Isola; Piero La Pegna; Lucio Senatore; Fabio Marchetti; Inorganic Chemistry 38 (1999) 5519–5525; doi:10.1021/ic990189j

data_4322415
_publ_section_title
;
 Spectrophotometric Study of the Equilibria between Nickel(II) Schiff-Base
 Complexes and Alkaline Earth or Nickel(II) Cations in Acetonitrile
 Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5519
_journal_page_last               5525
_journal_paper_doi               10.1021/ic990189j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C36 H36 Ba Cl2 N4 Ni2 O13'
_chemical_formula_weight         1058.35
_chemical_name_systematic
;
di-[(N,N'-ethylenebis(salicylideneiminato)nickel(ii)]-tetrahydrofuran-barium
(ii)perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 116.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.995(2)
_cell_length_b                   20.830(4)
_cell_length_c                   19.567(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.8.
_cell_volume                     3995.0(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5839
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          '0.24 mm'
_exptl_crystal_size_mid          '0.20 mm'
_exptl_crystal_size_min          '0.02 mm'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+20.9272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                2470
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990189j_1.cif
_cod_data_source_block           bani
_cod_original_cell_volume        3995.0(14)
_cod_database_code               4322415