Nonporous Titanium-Oxo Molecular Clusters That Reversibly and Selectively Adsorb Carbon Dioxide
Keunil Hong; Hyungphil Chun; Inorganic Chemistry 52 (2013) 9705–9707; doi:10.1021/ic401122u

data_4335859
_publ_contact_author
;
 Prof. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 55 Hanyangdaehak-ro, Ansan 426-791
 Republic of Korea
;
_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
 Nonporous Titanium-Oxo Molecular Clusters That Reversibly and Selectively
 Adsorb Carbon Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9705
_journal_page_last               9707
_journal_paper_doi               10.1021/ic401122u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '[Ti6O6(abz)6(OiPr)6]'
_chemical_formula_sum            'C60 H78 N6 O24 Ti6'
_chemical_formula_weight         1554.68
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.574(2)
_cell_length_b                   19.574(2)
_cell_length_c                   19.574(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7499.6(13)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46167
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1857P)^2^+1.5553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2861
_reflns_number_gt                1797
_reflns_number_total             2330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401122u_si_001_3.cif
_cod_data_source_block           1-cubic
_cod_original_cell_volume        7499.6(15)
_cod_database_code               4335859