Thermally Programmable Gas Storage and Release in Single Crystals of an Organic van der Waals Host
Gary D. Enright; Konstantin A. Udachin; Igor L. Moudrakovski; John A. Ripmeester; Journal of the American Chemical Society 125 (2003) 9896–9897; doi:10.1021/ja0351701

data_4114066
_publ_section_title
;
 Thermally Programmable Gas Storage and Release in Single Crystals of an
 Organic van der Waals Host
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9896
_journal_page_last               9897
_journal_paper_doi               10.1021/ja0351701
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C44 H56 O4 '
_chemical_formula_sum            'C44 H56 O4'
_chemical_formula_weight         648.89
_chemical_name_common            t-Butyl-calix[4]arene
_chemical_name_systematic        t-Butyl-calix[4]arene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.035(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.636(2)
_cell_length_b                   25.769(5)
_cell_length_c                   12.646(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4117.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25393
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2550
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0351701si20030308_041547.cif
_cod_data_source_block           ku123
_cod_original_cell_volume        4117.6(13)
_cod_database_code               4114066