Low-energy regeneration and high productivity in a lanthanide-hexacarboxylate framework for high-pressure CO2-CH4-H2 separation
Yabing He; Hiroyasu Furukawa; Chuande Wu; Michael O'Keeffe; Rajamani Krishna; Banglin Chen; Chem.Commun. 49 (2013) 6773–; doi:10.1039/c3cc43196g

data_7109533
_publ_section_title
;
 Low-energy regeneration and high productivity in a
 lanthanide-hexacarboxylate framework for high-pressure CO2-CH4-H2
 separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              6773
_journal_paper_doi               10.1039/c3cc43196g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C66 H0 N0 O16 Yb3'
_chemical_formula_weight         1567.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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            2
_cell_length_a                   19.8480(2)
_cell_length_b                   19.8480(2)
_cell_length_c                   27.8530(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9502.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20685
_diffrn_reflns_theta_full        67.43
_diffrn_reflns_theta_max         67.43
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    2.816
_exptl_crystal_density_diffrn    0.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0633
_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^)+(0.1269P)^2^+3.9875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                4364
_reflns_number_total             5039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43196g.txt
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7109533