Pore-Space Partition and Optimization for Propane-Selective High-Performance Propane/Propylene Separation
Hong, Anh N.; Yang, Huajun; Li, Tong; Wang, Yong; Wang, Yanxiang; Jia, Xiaoxia; Zhou, Angel; Kusumoputro, Emily; Li, Jinping; Bu, Xianhui; Feng, Pingyun; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c10391

data_4518869
_publ_section_title
;
 Pore-Space Partition and Optimization for Propane-Selective
 High-Performance Propane/Propylene Separation
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c10391
_journal_year                    2021
_chemical_formula_sum            'C54 H30 Co1.98 N6 O13 V1.02'
_chemical_formula_weight         1139.48
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.799(5)
_cell_length_b                   16.799(5)
_cell_length_c                   20.706(7)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.706
_cell_measurement_theta_min      4.818
_cell_volume                     5061(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.007
_diffrn_reflns_theta_max         22.007
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    0.748
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1154
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1072P)^2^+27.8844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                931
_reflns_number_total             1212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c10391_si_002.cif
_cod_data_source_block           CPM-734t
_cod_original_cell_volume        5060(3)
_cod_database_code               4518869
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65867
_shelx_hkl_checksum              75769