A linear homotrinuclear nickel(II) complex with a reduced ONNO-type Schiff base
Arıcı, Cengiz; Yüzer, Devrim; Atakol, Orhan; Fuess, Hartmut; Svoboda, Ingrid; Acta Crystallographica Section E 61 (2005) m919–m921; doi:10.1107/S1600536805011396

data_2205817
_publ_section_title
;
 A linear homotrinuclear nickel(II) complex with a reduced ONNO-type
 Schiff base
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m919
_journal_page_last               m921
_journal_paper_doi               10.1107/S1600536805011396
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni3 (CO2 H)2 (C3 H7 N O)2 (C19 H24 N2 O3)2], 2C3 H7 N O'
_chemical_formula_moiety         'C46 H64 N6 Ni3 O12, 2C3 H7 N O'
_chemical_formula_sum            'C52 H78 N8 Ni3 O14'
_chemical_formula_weight         1215.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.500(3)
_cell_angle_beta                 107.030(2)
_cell_angle_gamma                101.690(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5860(12)
_cell_length_b                   11.8200(11)
_cell_length_c                   12.6520(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.9
_cell_volume                     1594.5(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2001)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
\w scans
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9225
_diffrn_reflns_theta_full        28.8
_diffrn_reflns_theta_max         28.8
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                2904
_reflns_number_total             8345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6216.cif
_cod_data_source_block           I
_cod_database_code               2205817
_cod_database_fobs_code          2205817