Ni(II)20 "Bowls" from the Use of Tridentate Schiff Bases.
Alexopoulou, Konstantina I.; Terzis, Aris; Raptopoulou, Catherine P.; Psycharis, Vassilis; Escuer, Albert; Perlepes, Spyros P.; Inorganic chemistry 54 (2015) 5615–5617; doi:10.1021/acs.inorgchem.5b00521

data_4343109
_publ_section_title
;
 Ni(II)20 &quot;Bowls&quot; from the Use of Tridentate Schiff Bases.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5615
_journal_page_last               5617
_journal_paper_doi               10.1021/acs.inorgchem.5b00521
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C60.5 H62.8 N4 Ni4 O12.9'
_chemical_formula_weight         1287.19
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.7830(10)
_cell_angle_beta                 79.8050(10)
_cell_angle_gamma                79.7220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8628(2)
_cell_length_b                   14.6264(3)
_cell_length_c                   16.9232(3)
_cell_measurement_reflns_used    37451
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      6.70
_cell_volume                     2794.04(9)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38127
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.70
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            'green-brown dichroic'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0423P)^2^+2.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                8469
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00521_si_001.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 4343109--4343110.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60.50 H62.80 N4 Ni4 O12.90'
_cod_database_code               4343109