Wheel-type heterometallic ferromagnetic clusters: [Ni<sub>7-x</sub>M<sub>x</sub>(HL)<sub>6</sub>(μ<sub>3</sub>-OMe)<sub>4</sub>(μ<sub>3</sub>-OH)<sub>2</sub>]Cl<sub>2</sub> (M = Zn, Co, Mn; x = 1, 3).
Kobayashi, Fumiya; Ohtani, Ryo; Kusumoto, Sotaro; Lindoy, Leonard F.; Hayami, Shinya; Nakamura, Masaaki; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16422–16428; doi:10.1039/c8dt03275k

data_7047573
_publ_section_title
;
 Wheel-type heterometallic ferromagnetic clusters:
 [Ni<sub>7-x</sub>M<sub>x</sub>(HL)<sub>6</sub>(\m<sub>3</sub>-OMe)<sub>4</sub>(\m<sub>3</sub>-OH)<sub>2</sub>]Cl<sub>2</sub>
 (M = Zn, Co, Mn; x = 1, 3).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16422
_journal_page_last               16428
_journal_paper_doi               10.1039/c8dt03275k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C106 H116 N12 Ni6 O24 Zn 2+, 2(Cl 1-),3(C H4 O)'
_chemical_formula_sum            'C109 H128 Cl2 N12 Ni6 O27 Zn'
_chemical_formula_weight         2526.76
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.6686(17)
_cell_length_b                   22.6686(17)
_cell_length_c                   22.6686(17)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.52
_cell_volume                     11648.6(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5256.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.48
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1292P)^2^+9.5732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1881
_reflns_number_total             3429
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt03275k2.cif
_cod_data_source_block           Ni6Zn_peripheral
_cod_depositor_comments          'Adding full bibliography for 7047573.cif.'
_cod_database_code               7047573
_shelx_res_checksum              80975
_shelx_fab_checksum              92946