Self-Assembled Dinuclear, Trinuclear, Tetranuclear, Pentanuclear, and Octanuclear Ni(II) Complexes of a Series of Polytopic Diazine Based Ligands: Structural and Magnetic Properties
Zhiqiang Xu; Laurence K. Thompson; Victoria A. Milway; Liang Zhao; Timothy Kelly; David O. Miller; Inorganic Chemistry 42 (2003) 2950–2959; doi:10.1021/ic0206950

data_4313543
_publ_section_title
;
 Self-Assembled Dinuclear, Trinuclear, Tetranuclear, Pentanuclear, and
 Octanuclear Ni(II) Complexes of a Series of Polytopic Diazine Based
 Ligands: Structural and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2950
_journal_page_last               2959
_journal_paper_doi               10.1021/ic0206950
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H53 N20 Ni4 O36.5'
_chemical_formula_weight         1536.78
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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            4
_cell_length_a                   12.9483(7)
_cell_length_b                   12.9483(7)
_cell_length_c                   33.416(3)
_cell_measurement_temperature    193(2)
_cell_volume                     5602.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26133
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.371(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0858P)^2^+9.8735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                8306
_reflns_number_total             8944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206950_3.cif
_cod_data_source_block           shelxl(3)
_cod_original_cell_volume        5602.4(6)
_cod_original_formula_sum        'C32 H53 N20 Ni4 O36.50'
_cod_database_code               4313543