Defective Dicubane-like Tetranuclear Nickel(II) Cyanate and Azide Nanoscale Magnets
Zurine Serna; Noelia De la Pinta; M. Karmele Urtiaga; Luis Lezama; Gotzon Madariaga; J. Modesto Clemente-Juan; Eugenio Coronado; Roberto Cortés; Inorganic Chemistry 49 (2010) 11541–11549; doi:10.1021/ic101970j

data_4317361
_publ_contact_author
;
   Prof. Roberto Cortes Montero
   Facultad de Ciencia y Tecnolog\'ia
   Dpto. de Qu\'imica Inorg\'anica 
   Universidad del Pa\'is Vasco
   Apartado 644
   48080 Bilbao
   Spain
;
_publ_contact_author_email       roberto.cortes@ehu.es
_publ_contact_author_fax         '34 4 6013500'
_publ_contact_author_phone       '34 4 6015521'
_publ_section_title
;
 Defective Dicubane-like Tetranuclear Nickel(II) Cyanate and Azide
 Nanoscale Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11541
_journal_page_last               11549
_journal_paper_doi               10.1021/ic101970j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C58 H49 N11 Ni4 O11, 2(B F4), 2(H2 O), O'
_chemical_formula_sum            'C58 H53 B2 F8 N11 Ni4 O14'
_chemical_formula_weight         1536.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-18T15:33:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.108(3)
_cell_length_b                   18.190(4)
_cell_length_c                   25.924(7)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      1.98
_cell_volume                     6418(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49454
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00159(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         11863
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                6396
_reflns_number_total             11863
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101970j_si_001_1.cif
_cod_data_source_block           dicubncobf4
_cod_database_code               4317361