Porous Triphenylbenzene-Based Bicyclooxacalixarene Cage for Selective Adsorption of CO2/N2.
Wang, Zhen; Luo, Yi; Zhai, Tian-Long; Ma, Hui; Chen, Jing-Jing; Shu, Yuanjie; Zhang, Chun; Organic letters 18 (2016) 4574–4577; doi:10.1021/acs.orglett.6b02219

data_1555723
_publ_section_title
;
 Porous Triphenylbenzene-Based Bicyclooxacalixarene Cage for Selective
 Adsorption of CO2/N2.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4574
_journal_page_last               4577
_journal_paper_doi               10.1021/acs.orglett.6b02219
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C69 H33 N9 O6'
_chemical_formula_sum            'C69 H33 N9 O6'
_chemical_formula_weight         1084.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.648(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.669(2)
_cell_length_b                   32.397(5)
_cell_length_c                   19.484(3)
_cell_measurement_reflns_used    20162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4417
_cell_measurement_theta_min      1.2571
_cell_volume                     8606(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15106
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.288
_exptl_absorpt_coefficient_mu    0.055
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.837
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The solvent is highly disordered which are treated by the
SQUEEZE/PLATON program.
N: Total Potential Solvent Accessible Void Vol ..................  4290.1 Ang^3
N: Electron Count / Cell =   1321 - To be included in D(calc), F000 & Mol.Wght
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+7.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3110
_refine_ls_wR_factor_ref         0.3300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10116
_reflns_number_total             15106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02219_si_002.cif
_cod_data_source_block           mx4178_sq
_cod_original_cell_volume        8607(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1555723
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              85857
_shelx_hkl_checksum              41542