An octanuclear Schiff-base complex with a Na2Ni6 core: structure, magnetism and DFT calculations
Machata, Marek; Nemec, Ivan; Herchel, Radovan; Trávníček, Zdeněk; RSC Adv. 7 (2017) 25821–; doi:10.1039/C7RA01374D

data_7228279
_publ_section_title
;
 An octanuclear Schiff-base complex with a Na2Ni6 core: structure,
 magnetism and DFT calculations
;
_journal_issue                   42
_journal_name_full               'RSC Adv.'
_journal_page_first              25821
_journal_paper_doi               10.1039/C7RA01374D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C110 H107 N5 Na2 Ni6 O24'
_chemical_formula_weight         2281.24
_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
_audit_update_record
;
2017-01-31 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.788(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9459(5)
_cell_length_b                   27.5058(6)
_cell_length_c                   26.7230(7)
_cell_measurement_reflns_used    26185
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.3631
_cell_measurement_theta_min      2.9252
_cell_volume                     10564.0(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83242
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             4736
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'slow diffusion of Et2O to acetone'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         18415
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10183
_reflns_number_total             18415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra01374d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        10564.0(14)
_cod_database_code               7228279
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80537