Exceptional Thermal Stability in a Supramolecular Organic Framework: Porosity and Gas Storage
Wenbin Yang; Alex Greenaway; Xiang Lin; Ryotaro Matsuda; Alexander J. Blake; Claire Wilson; William Lewis; Peter Hubberstey; Susumu Kitagawa; Neil R. Champness; Martin Schröder; Journal of the American Chemical Society 132 (2010) 14457–14469; doi:10.1021/ja1042935

data_4103264
_publ_section_title
;
 Exceptional Thermal Stability in a Supramolecular Organic Framework:
 Porosity and Gas Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14457
_journal_page_last               14469
_journal_paper_doi               10.1021/ja1042935
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N10, 2(C3 H7 N O), 5(C6 H6)'
_chemical_formula_sum            'C76 H68 N12 O2'
_chemical_formula_weight         1181.42
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                87.352(2)
_cell_angle_beta                 88.209(2)
_cell_angle_gamma                79.709(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3803(9)
_cell_length_b                   12.1013(12)
_cell_length_c                   16.1017(16)
_cell_measurement_reflns_used    4784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.45
_cell_volume                     1604.5(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (heldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (heldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14190
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0419
_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^)+(0.060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                5060
_reflns_number_total             7163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1042935_si_002_3.cif
_cod_data_source_block           S2A_2
_cod_database_code               4103264