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_4313545
_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            'C96 H110 B4 F16 N32 Ni8 O31'
_chemical_formula_weight         3025.08
_chemical_name_systematic
;
  ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.757(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.153(5)
_cell_length_b                   35.778(9)
_cell_length_c                   21.823(6)
_cell_measurement_temperature    193(2)
_cell_volume                     16365(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2407
_diffrn_reflns_av_sigmaI/netI    0.3406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80929
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.5503
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         33447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.3261
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3619
_refine_ls_wR_factor_ref         0.4461
_reflns_number_gt                10479
_reflns_number_total             33447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206950_5.cif
_cod_data_source_block           vm14b(5)
_cod_database_code               4313545