Mononuclear nickel(II) and zinc(II) complexes with deprotonated forms of the tripodal hexadentate ligand 1,3-bis(2-hydroxybenzylidene)-2-(2-hydroxybenzylideneaminomethyl)-2-methylpropane-1,3-diamine
Yamaguchi, Tomoka; Sunatsuki, Yukinari; Ishida, Hiroyuki; Acta Crystallographica Section C 64 (2008) m156–m160; doi:10.1107/S0108270108004289

data_2016561
_publ_section_title
;Mononuclear nickel(II) and zinc(II) complexes with deprotonated forms of the
 tripodal hexadentate ligand
 1,3-bis(2-hydroxybenzylidene)-2-(2-hydroxybenzylideneaminomethyl)-2-methylpropane-1,3-diamine
;
_journal_coeditor_code           JZ3116
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m156
_journal_page_last               m160
_journal_paper_doi               10.1107/S0108270108004289
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C26 H25 N3 O3)] Cl O4 , [Zn (C26 H26 N3 O3)] , 3C H4 O'
_chemical_formula_moiety
'C26 H26 N3 O3 Zn + ,  C26 H25 N3 O3 Zn , Cl O4 - , 3C H4 O'
_chemical_formula_sum            'C55 H63 Cl N6 O13 Zn2'
_chemical_formula_weight         1182.35
_chemical_name_systematic
;
[1,3-bis(2-hydroxybenzylidene)-2-methyl-2-(2-
oxidobenzylideneaminomethyl)propane-1,3-diamine]zinc(II) perchlorate
[2-(2-hydroxybenzylideneaminomethyl)-2-methyl-1,3-bis(2-
oxidobenzylidene)propane-1,3-diamine]zinc(II)methanol trisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.270(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.626(5)
_cell_length_b                   19.383(6)
_cell_length_c                   21.522(7)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    103.0(10)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     5457(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC, 2007) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31274
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.33
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.3272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                9143
_reflns_number_total             11737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3116.cif
_cod_data_source_block           II
_cod_database_code               2016561
_cod_database_fobs_code          2016561