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_4103262
_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         'C60 H36 N10, 2.5(C3 H7 N O), 3(C H4 0)'
_chemical_formula_sum            'C70.5 H65.5 N12.5 O5.5'
_chemical_formula_weight         1175.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 93.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.319(2)
_cell_length_b                   6.8536(8)
_cell_length_c                   32.694(4)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.5
_cell_volume                     3201.5(7)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.069
_diffrn_reflns_av_sigmaI/netI    0.121
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19894
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.85
_refine_ls_R_factor_all          0.152
_refine_ls_R_factor_gt           0.0783
_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^)+(0.106P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.188
_refine_ls_wR_factor_ref         0.209
_reflns_number_gt                3076
_reflns_number_total             7876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1042935_si_002_1.cif
_cod_data_source_block           SOF1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C70.50 H65.50 N12.50 O5.50'
_cod_database_code               4103262