Protecting group and switchable pore-discriminating adsorption properties of a hydrophilic-hydrophobic metal-organic framework.
Mohideen, M Infas H; Xiao, Bo; Wheatley, Paul S.; McKinlay, Alistair C.; Li, Yang; Slawin, Alexandra M. Z.; Aldous, David W.; Cessford, Naomi F.; Düren, Tina; Zhao, Xuebo; Gill, Rachel; Thomas, K. Mark; Griffin, John M.; Ashbrook, Sharon E.; Morris, Russell E.; Nature chemistry 3 (2011) 304–310; doi:10.1038/nchem.1003

data_1507930
_publ_section_title
;
 Protecting group and switchable pore-discriminating adsorption properties
 of a hydrophilic-hydrophobic metal-organic framework.
;
_journal_issue                   4
_journal_name_full               'Nature chemistry'
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1038/nchem.1003
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C60 H68 Cu6 O52'
_chemical_formula_weight         2002.38
_chemical_name_common            stam1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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            1
_cell_length_a                   18.6500(17)
_cell_length_b                   18.6500(17)
_cell_length_c                   6.8329(9)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.24
_cell_volume                     2058.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'CCD camera'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0491P)^2^+7.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1386
_reflns_number_total             1647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1003-s2.cif
_cod_data_source_block           stam1
_cod_database_code               1507930