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_4134050
_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            'C45 H27 Mg2.25 N3 O13 Ti0.75'
_chemical_formula_weight         908.43
_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                   17.234(4)
_cell_length_b                   17.234(4)
_cell_length_c                   14.537(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3739.2(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20380
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_min         1.364
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_F_000             931
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0405
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                969
_reflns_number_total             1319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12924_si_002.cif
_cod_data_source_block           pacs_Mg2Ti_bdc_tpbz
_cod_original_cell_volume        3739.2(19)
_cod_database_code               4134050
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              78874
_shelx_hkl_checksum              80411
_shelx_fab_checksum              54319