Metal-organic frameworks with dynamic interlocked components.
Vukotic, V. Nicholas; Harris, Kristopher J.; Zhu, Kelong; Schurko, Robert W.; Loeb, Stephen J.; Nature chemistry 4 (2012) 456–460; doi:10.1038/nchem.1354

data_1508204
_publ_section_title
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 Metal-organic frameworks with dynamic interlocked components.
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_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              456
_journal_page_last               460
_journal_paper_doi               10.1038/nchem.1354
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C43 H65 N O14'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.505(2)
_cell_angle_beta                 77.528(2)
_cell_angle_gamma                72.252(2)
_cell_formula_units_Z            2
_cell_length_a                   10.569(2)
_cell_length_b                   14.846(3)
_cell_length_c                   15.667(3)
_cell_measurement_reflns_used    684
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     2268.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.561
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7976
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.1000
_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^)+(0.1750P)^2^+2.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3162
_reflns_number_gt                5743
_reflns_number_total             7976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1354-s2.cif
_cod_data_source_block           nv222
_cod_original_cell_volume        2268.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508204