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_4313542
_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            'C30 H58 N26 Ni3 O29.5'
_chemical_formula_weight         1431.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            4
_cell_length_a                   21.771(4)
_cell_length_b                   13.700(2)
_cell_length_c                   20.017(3)
_cell_measurement_temperature    193(2)
_cell_volume                     5970.3(17)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker P4/RA diffractometer/SMART 1000 CCD detector'
_diffrn_measurement_method       '\omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29059
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (sheldric, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.999
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2804
_reflns_number_gt                7033
_reflns_number_total             12149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206950_2.cif
_cod_data_source_block           shelxl(2)
_cod_original_cell_volume        5970.3(16)
_cod_original_formula_sum        'C30 H58 N26 Ni3 O29.50'
_cod_database_code               4313542