Azacalix[7]arene Heptamethyl Ether: Preparation, Nanochannel Crystal Structure, and Selective Adsorption of Carbon Dioxide
Hirohito Tsue; Kazuhiro Matsui; Koichi Ishibashi; Hiroki Takahashi; Satoshi Tokita; Kohei Ono; Rui Tamura; Journal of Organic Chemistry 73 (2008) 7748–7755; doi:10.1021/jo801543z

data_4023719
_publ_section_title
;
 Azacalix[7]arene Heptamethyl Ether: Preparation, Nanochannel
 Crystal Structure, and Selective Adsorption of Carbon Dioxide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7748
_journal_page_last               7755
_journal_paper_doi               10.1021/jo801543z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C89 H133 N7 O7 '
_chemical_formula_sum            'C89 H133 N7 O7'
_chemical_formula_weight         1413.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2008-01-29
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.494(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.4577(13)
_cell_length_b                   24.5362(19)
_cell_length_c                   19.5227(14)
_cell_measurement_reflns_used    16217
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     8664.2(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.312
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65781
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     975
_refine_ls_number_reflns         18904
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.0299
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3759
_reflns_number_gt                5128
_reflns_number_total             18904
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801543z_si_002.cif
_cod_data_source_block           hexane_clathrate_of_1
_cod_original_formula_sum        'C89 H133 N7 O7 '
_cod_database_code               4023719