A {Co32} Nanosphere Supported by p-tert-Butylthiacalix[4]arene
Yanfeng Bi; Xiu-Teng Wang; Wuping Liao; Xiaofei Wang; Xinwu Wang; Hongjie Zhang; Song Gao; Journal of the American Chemical Society 131 (2009) 11650–11651; doi:10.1021/ja9034939

data_4104899
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_contact_author_address
;     State Key Lab of Rare Earth Resource Utilization
      Changchun Institute of Applied Chemistry
      CAS, Changchun 130022
      P.R. China
;
_publ_contact_author_email       wpliao@ciac.jl.cn
_publ_section_title
;
 A {Co32} Nanosphere Supported by p-tert-Butylthiacalix[4]arene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11650
_journal_page_last               11651
_journal_paper_doi               10.1021/ja9034939
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'[Co32(C40H44S4O4)6(u3-O)24(H2O)24](C7H8)16(H2O)73'
_chemical_formula_sum            'C352 H586 Co32 O145 S24'
_chemical_formula_weight         9793.41
_chemical_name_common
'[Co32(C40H44S4O4)6(u3-O)24(H2O)24](C7H8)16(H2O)73'
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.567(2)
_cell_length_b                   24.567(2)
_cell_length_c                   61.843(6)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      17.9329
_cell_measurement_theta_min      2.4976
_cell_volume                     32324(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.2061
_diffrn_reflns_av_sigmaI/netI    0.2131
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            91320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             15318
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12673
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1052P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2469
_reflns_number_gt                4364
_reflns_number_total             12673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9034939_si_002_3.cif
_cod_data_source_block           compound_1c
_cod_original_cell_volume        32325(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104899