A Family of Rare Earth Porous Coordination Polymers with Different Flexibility for CO2/C2H4 and CO2/C2H6 Separation
Jingui Duan; Masakazu Higuchi; Maw Lin Foo; Satoshi Horike; Koya Prabhakara Rao; Susumu Kitagawa; Inorganic Chemistry 52 (2013) 8244–8249; doi:10.1021/ic401157n

data_4335504
_publ_section_title
;
 A Family of Rare Earth Porous Coordination Polymers with Different
 Flexibility for CO2/C2H4 and CO2/C2H6 Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8244
_journal_page_last               8249
_journal_paper_doi               10.1021/ic401157n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C66 H50 La2 N8 O20'
_chemical_formula_weight         1552.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.582(4)
_cell_length_b                   34.589(7)
_cell_length_c                   16.268(3)
_cell_measurement_temperature    223(2)
_cell_volume                     10154(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64226
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.040
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         17925
_refine_ls_number_restraints     1514
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                14901
_reflns_number_total             17925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401157n_si_002.cif
_cod_data_source_block           La-PCP
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4335504