Polynuclear Cobalt(II/III) Sulfites: Synthesis, Structure, and Magnetic Properties of the Octanuclear Cluster (NH4)11(Li@[Co4IICo4III(SO3)16(NH3)8]).10H2O Encapsulating a Lithium Cation
George I. Chilas; Marios Stylianou; Maciej Kubicki; Tiverios Vaimakis; Paul Kögerler; Anastasios D. Keramidas; Themistoklis A. Kabanos; Inorganic Chemistry 47 (2008) 4451–4453; doi:10.1021/ic8004213

data_4305126
_publ_section_title
;
Polynuclear Cobalt(II/III) Sulfites: Synthesis, Structure, and Magnetic
Properties of the Octanuclear Cluster
(NH4)11(Li@[Co4IICo4III(SO3)16(NH3)8]).10H2O Encapsulating a Lithium
Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4451
_journal_page_last               4453
_journal_paper_doi               10.1021/ic8004213
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Co16 H176 Li2 N38.7 O137.98 S32'
_chemical_formula_weight         4909.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            2
_cell_length_a                   22.5855(2)
_cell_length_b                   22.5855(2)
_cell_length_c                   17.4516(3)
_cell_measurement_reflns_used    49056
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.7106
_cell_measurement_theta_min      3.4508
_cell_volume                     8902.15(19)
_computing_cell_refinement
;
'Tue Mar 18 15:44:41 2008'
;
_computing_data_collection
;
'Tue Mar 18 15:44:41 2008'
;
_computing_data_reduction
;
'Tue Mar 18 15:44:41 2008'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79019
_diffrn_reflns_theta_full        34.79
_diffrn_reflns_theta_max         34.79
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Tue Mar 18 15:44:41 2008'
;
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5002
_exptl_crystal_size_max          0.5444
_exptl_crystal_size_mid          0.4295
_exptl_crystal_size_min          0.3151
_refine_diff_density_max         1.829
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0972P)^2^+17.0119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                7169
_reflns_number_total             8989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8004213-file003.cif
_cod_data_source_block           co8-li
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Co16 H176 Li2 N38.70 O137.98 S32'
_cod_database_code               4305126