Open pentameric calixarene nanocage.
Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Wu, Mingyan; Gai, Yanli; Pan, Jie; Yuan, Daqiang; Hong, Maochun; Inorganic chemistry 53 (2014) 18–20; doi:10.1021/ic4024184

data_4337476
_publ_section_title
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 Open pentameric calixarene nanocage.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              18
_journal_page_last               20
_journal_paper_doi               10.1021/ic4024184
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C414 H514 Cl0 Co40 N2 O124 P16 S40'
_chemical_formula_weight         11638.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.7780(10)
_cell_angle_beta                 85.9640(10)
_cell_angle_gamma                66.8650(10)
_cell_formula_units_Z            2
_cell_length_a                   26.2994(3)
_cell_length_b                   33.3014(5)
_cell_length_c                   37.9859(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5796
_cell_measurement_theta_min      2.7205
_cell_volume                     30107.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            224480
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         259577
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.6951
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11326
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;

SQUEEZE removed eight disordered CH3OH and two disordered DMF
molecules per formula unit. This valueis calculated based upon
volume/count_electrons analysis and elemental analyses.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_diff_density_max         3.487
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4643
_refine_ls_number_reflns         111143
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1958P)^2^+20.3170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3078
_reflns_number_gt                73004
_reflns_number_total             111143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024184_si_002.cif
_cod_data_source_block           c:\docume~FJI-101
_cod_original_cell_volume        30107.3(6)
_cod_database_code               4337476