Synthesis, structure and magnetism of three cubane Cu(II) and Ni(II) complexes based on flexible Schiff-base ligands
Zhengliang Lu; Tao Fan; Weiwei Guo; Jing Lu; Chunhua Fan; Inorganica Chimica Acta 400 (2013) 191–196; doi:

data_1516945
_publ_section_title
;
 Synthesis, structure and magnetism of three cubane Cu(II) and Ni(II)
 complexes based on flexible Schiff-base ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              191
_journal_page_last               196
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C48 H80 N4 Ni4 O22'
_chemical_formula_weight         1300.00
_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
_cell_angle_alpha                68.287(10)
_cell_angle_beta                 66.409(9)
_cell_angle_gamma                70.254(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9988(14)
_cell_length_b                   15.1184(16)
_cell_length_c                   17.0828(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.5
_cell_volume                     3215.1(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32339
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000 '
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                6723
_reflns_number_total             13094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-191-196-4.cif
_cod_data_source_block           guo
_cod_original_cell_volume        3215.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516945