Slow Magnetic Relaxation of a Ferromagnetic NiII5 Cluster with an S= 5 Ground State
Athanassios K. Boudalis; Michael Pissas; Catherine P. Raptopoulou; Vassilis Psycharis; Belén Abarca; Rafael Ballesteros; Inorganic Chemistry 47 (2008) 10674–10681; doi:10.1021/ic801441d

data_4306627
_publ_contact_author_address
;      
Institute of Materials Science
NCSR 'Demokritos'
153 10 Aghia Paraskevi Attikis
Greece
;
_publ_contact_author_email       tbou@ims.demokritos.gr
_publ_contact_author_fax         '0030 210 6503365'
_publ_contact_author_name        'Boudalis, Athanassios, K.'
_publ_contact_author_phone       '0030 210 6503346'
_publ_section_title
;
Slow Magnetic Relaxation of a Ferromagnetic NiII5 Cluster with an S= 5 Ground
State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10674
_journal_page_last               10681
_journal_paper_doi               10.1021/ic801441d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H61.2 N18 Ni5 O20.6'
_chemical_formula_weight         1513.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9095(6)
_cell_length_b                   21.7322(8)
_cell_length_c                   22.3558(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7340.8(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC'
_computing_data_collection       'CrystalClear, Rigaku MSC'
_computing_data_reduction        'CrystalClear, Rigaku MSC'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER Image Plate'
_diffrn_measurement_method       '\q 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'green-brown dichroic'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+1.7697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5194
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801441d_si_002.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        7340.8(4)
_cod_database_code               4306627