A tetragonal prismatic {Co32} nanocage based on thiacalixarene
Yanfeng Bi; Shentang Wang; Mei Liu; Shangchao Du; Wuping Liao; Chem.Commun. 49 (2013) 6785–; doi:10.1039/c3cc43347a

data_7109542
_publ_section_title
;
 A tetragonal prismatic {Co32} nanocage based on thiacalixarene
;
_journal_name_full               Chem.Commun.
_journal_page_first              6785
_journal_paper_doi               10.1039/c3cc43347a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C352 H368 Cl16 Co32 N56 O32 S32'
_chemical_formula_sum            'C352 H368 Cl16 Co32 N56 O32 S32'
_chemical_formula_weight         9373.90
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.7452(14)
_cell_length_b                   31.0576(12)
_cell_length_c                   32.6515(12)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      2.23
_cell_volume                     40305(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1266
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            145274
_diffrn_reflns_theta_full        19.70
_diffrn_reflns_theta_max         19.70
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.8176
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9552
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9656
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                6318
_reflns_number_total             9656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43347a.txt
_cod_data_source_block           v021m-sr
_cod_database_code               7109542