A Robust Molecular Porous Material with High CO2 Uptake and Selectivity
Patrick S. Nugent; Vanessah Lou Rhodus; Tony Pham; Katherine Forrest; Lukasz Wojtas; Brian Space; Michael J. Zaworotko; Journal of the American Chemical Society 135 (2013) 10950–10953; doi:10.1021/ja4054948

data_4120221
_publ_section_title
;
 A Robust Molecular Porous Material with High CO2 Uptake and Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10950
_journal_page_last               10953
_journal_paper_doi               10.1021/ja4054948
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C24 H26 Cu2 F12 N22 Ti2'
_chemical_formula_weight         1073.55
_chemical_name_common            MPM-1-TIFSIX
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   32.3397(7)
_cell_length_b                   32.3397(7)
_cell_length_c                   13.7255(3)
_cell_measurement_temperature    100(2)
_cell_volume                     12431.7(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54388
_diffrn_reflns_theta_full        68.89
_diffrn_reflns_theta_max         68.89
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    3.960
_exptl_absorpt_correction_T_max  0.6480
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       PARALLELPIPED
_exptl_crystal_F_000             4806
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+62.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                2509
_reflns_number_total             2717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4054948_si_003.cif
_cod_data_source_block           MPM-1-TIFSIX
_cod_original_cell_volume        12431.7(7)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4120221