A tetranuclear cubane-like nickel(II) complex with a tridentate salicylideneimine Schiff base ligand: tetrakis[μ~3~-4-methyl-<i>N</i>-(2-oxidophenyl)salicylideneiminato]tetrakis[methanolnickel(II)] methanol 0.8-solvate
Pavlović, Gordana; Majer, Mihael; Cindrić, Marina; Acta Crystallographica Section E 72 (2016) 1776–1779; doi:10.1107/S2056989016017722

data_2241943
_publ_section_title
;
 A tetranuclear cubane-like nickel(II) complex with a tridentate
 salicylideneimine Schiff base ligand:
 tetrakis[\m~3~-4-methyl-<i>N</i>-(2-oxidophenyl)salicylideneiminato]tetrakis[methanolnickel(II)]
 methanol 0.8-solvate
;
_journal_coeditor_code           RZ5196
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1776
_journal_page_last               1779
_journal_paper_doi               10.1107/S2056989016017722
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni4 (C14 H11 N O2)4 (C H4 O)4], 0.8C H4 O'
_chemical_formula_moiety         'C60 H60 N4 Ni4 O12, 0.8(C H4 O)'
_chemical_formula_sum            'C60.8 H63.2 N4 Ni4 O12.8'
_chemical_formula_weight         1289.59
_chemical_melting_point          651
_chemical_name_systematic
'Tetrakis[\m~3~-4-methyl-<i>N</i>-(2-oxidophenyl)salicylideneiminato]tetrakis[methanolnickel(II)] methanol 0.8-solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.125(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5810(5)
_cell_length_b                   13.7701(3)
_cell_length_c                   18.5242(4)
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9603
_cell_measurement_theta_min      4.1258
_cell_volume                     5756.0(2)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.134
_diffrn_standards_interval_time  90
_diffrn_standards_number         500
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       prism
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                6994
_reflns_number_total             12324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5196sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C60.80 H63.20 N4 Ni4 O12.80'
_cod_database_code               2241943
_cod_database_fobs_code          2241943
_shelx_hkl_checksum              58632
_shelx_res_checksum              36423