Thermosensitive gating effect and selective gas adsorption in a porous coordination nanocage.
Zhao, Dan; Yuan, Daqiang; Krishna, Rajamani; van Baten, Jasper M.; Zhou, Hong-Cai; Chemical communications (Cambridge, England) 46 (2010) 7352–7354; doi:10.1039/c0cc02771e

data_7105660
_publ_section_title
;
 Thermosensitive gating effect and selective gas adsorption in a porous
 coordination nanocage.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7352
_journal_page_last               7354
_journal_paper_doi               10.1039/c0cc02771e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C456 H624 Cu24 O120 Si24'
_chemical_formula_sum            'C456 H624 Cu24 O120 Si24'
_chemical_formula_weight         10225.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :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                   51.642(5)
_cell_length_b                   51.642(5)
_cell_length_c                   33.245(4)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.853
_cell_measurement_theta_min      2.1525
_cell_volume                     76783(14)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         15ID-B
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.42318
_diffrn_reflns_av_R_equivalents  0.3749
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            381539
_diffrn_reflns_theta_full        12.29
_diffrn_reflns_theta_max         12.29
_diffrn_reflns_theta_min         0.65
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             16056
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.800
_refine_diff_density_min         -4.562
_refine_diff_density_rms         0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.422
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      3.809
_refine_ls_R_factor_all          0.4749
_refine_ls_R_factor_gt           0.4492
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7748
_refine_ls_wR_factor_ref         0.7951
_reflns_number_gt                5002
_reflns_number_total             9447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02771E.TXT
_cod_data_source_block           CuTEI
_cod_depositor_comments          'Adding full bibliography for 7105660.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7105660