Pore-Space-Partition-Enabled Exceptional Ethane Uptake and Ethane-Selective Ethane‒Ethylene Separation
Yang, Huajun; Wang, Yanxiang; Krishna, Rajamani; Jia, Xiaoxia; Wang, Yong; Hong, Anh N.; Dang, Candy; Castillo, Henry E.; Bu, Xianhui; Feng, Pingyun; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b12924

data_4134051
_publ_section_title
;
 Pore-Space-Partition-Enabled Exceptional Ethane Uptake and
 Ethane-Selective Ethane--Ethylene Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12924
_journal_year                    2020
_chemical_formula_sum            'C44 H26 Mg2.16 N4 O13 Ti0.84'
_chemical_formula_weight         911.43
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.20(3)
_cell_length_b                   17.20(3)
_cell_length_c                   14.75(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3779(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14680
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.215
_diffrn_reflns_theta_max         23.215
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.156
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_F_000             933
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                829
_reflns_number_total             1044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12924_si_002.cif
_cod_data_source_block           Mg2Ti_bdc_tppy
_cod_original_cell_volume        3778(17)
_cod_database_code               4134051
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              895
_shelx_hkl_checksum              51331
_shelx_fab_checksum              66735