A nanoporous chiral metal‒organic framework material that exhibits reversible guest adsorption
Iremonger, Simon S.; Southon, Peter D.; Kepert, Cameron J.; Dalton Transactions  (2008) 6103–6105; doi:10.1039/B816359f

data_7004818
_publ_section_title
;
 A nanoporous chiral metal--organic framework material that exhibits
 reversible guest adsorption
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6103
_journal_page_last               6105
_journal_paper_doi               10.1039/B816359f
_journal_year                    2008
_chemical_absolute_configuration syn/ad
_chemical_formula_sum            'C60 H78 Ag4 N28 O24'
_chemical_formula_weight         2006.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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            6
_cell_length_a                   22.6827(19)
_cell_length_b                   22.6827(19)
_cell_length_c                   34.369(6)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.631
_cell_measurement_theta_min      2.157
_cell_volume                     15314(3)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics
'Ortep3, WebLab Viewer 3.7, OLEX, Mercury 1.4.2'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151921
_diffrn_reflns_theta_full        16.52
_diffrn_reflns_theta_max         16.52
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.741680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.671
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1339
_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          0.3628
_refine_ls_wR_factor_ref         0.3922
_reflns_number_gt                4380
_reflns_number_total             5453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816359f.txt
_cod_data_source_block           1
_cod_original_formula_sum        'C60 H78 N28 O24 Ag4'
_cod_database_code               7004818