A novel 3D cyano-bridged mixed-valence CoII/CoIII canted antiferromagnet constructed from defective cubanes. Synthesis, X-ray structure and magnetic properties.
Rodríguez-Diéguez, Antonio; Kivekäs, Raikko; Sakiyama, Hiroshi; Debdoubi, Ahderrahmane; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003)  (2007) 2145–2149; doi:10.1039/b618479k

data_7005245
_publ_section_title
;
 A novel 3D cyano-bridged mixed-valence CoII/CoIII canted
 antiferromagnet constructed from defective cubanes. Synthesis, X-ray
 structure and magnetic properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2145
_journal_page_last               2149
_journal_paper_doi               10.1039/b618479k
_journal_year                    2007
_chemical_formula_moiety         "'C8 H4 Co3 N6 O6, K, O H2"
_chemical_formula_sum            'C8 H6 Co3 K N6 O7'
_chemical_formula_weight         514.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.065(5)
_cell_length_b                   7.4423(15)
_cell_length_c                   9.846(2)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.178
_cell_measurement_theta_min      3.258
_cell_volume                     1690.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega/2theta 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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8968
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.443374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, G.M., 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                1140
_reflns_number_total             1782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618479k.txt
_cod_data_source_block           ab677_b
_cod_database_code               7005245