Effect of metal ionic radius and chelate ring alternation motif on stabilization of trivalent nickel and copper in binuclear complexes with double cis-oximato bridges.
Kanderal, Olga M.; Kozlowski, Henryk; Dobosz, Agnieszka; Swiatek-Kozlowska, Jolanta; Meyer, Franc; Fritsky, Igor O.; Dalton transactions (Cambridge, England : 2003)  (2005) 1428–1437; doi:10.1039/b418598f

data_7008176
_publ_section_title
;
 Effect of metal ionic radius and chelate ring alternation motif on
 stabilization of trivalent nickel and copper in binuclear complexes
 with double cis-oximato bridges.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1428
_journal_page_last               1437
_journal_paper_doi               10.1039/b418598f
_journal_year                    2005
_chemical_formula_sum            'C15 H42.5 Co Cu Li0.25 N9.25 O14'
_chemical_formula_weight         700.79
_chemical_name_common
;
(tris(2-aminoethyl)amine)-cobalt(iii)(N,N'-bis(2-
Hydroxyiminopropionyl) propane-1,3-diamine)-copper(ii) nitrate lithium
nitrate pentahydrate methanol solvate
;
_chemical_name_systematic
;
(tris(2-aminoethyl)amine)-cobalt(III)(N,N'-bis(2-Hydroxyiminopropionyl)
propane-1,3-diamine)-copper(II) nitrate lithium nitrate pentahydrate methanol
solvate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.8716(8)
_cell_length_b                   19.8716(8)
_cell_length_c                   29.6313(17)
_cell_measurement_temperature    190(2)
_cell_volume                     11700.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8943
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.371
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+38.1678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6777
_reflns_number_total             8943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418598f.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C15 H42.50 Co Cu Li0.25 N9.25 O14'
_cod_database_code               7008176