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_4518868
_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            'C60 H15 Co2.04 N6 O16 V0.96'
_chemical_formula_weight         1244.90
_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                   20.918(10)
_cell_length_b                   20.918(10)
_cell_length_c                   16.080(9)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.159
_cell_measurement_theta_min      5.076
_cell_volume                     6093(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.880
_diffrn_reflns_theta_max         21.880
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    0.382
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    0.679
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1244
_platon_squeeze_details
;
The 793 electrons scattering per cell found by SQUEEZE/PLATON belongs to 
DMF and H2O molecules in the channel.
TITL CPM-734c.res in P-31c      New: P63/mmc
CELL   20.9180   20.9180   16.0800     90.00     90.00    120.00
SPGR P63/mmc
C101 0.683 0.318 0.004 !       1.30 eA-3
C102 0.634 0.313 0.437 !       0.90 eA-3
C103 0.645 0.362 0.449 !       0.86 eA-3
C104 0.637 0.268 0.483 !       0.85 eA-3
C105 0.513 0.094 0.250 !       0.83 eA-3
C106 0.715 0.418 0.028 !       0.80 eA-3
C107 0.520 0.265 0.448 !       0.77 eA-3
C108 0.507 0.142 0.281 !       0.72 eA-3
C109 0.752 0.373 0.157 !       0.72 eA-3
C110 0.846 0.156 0.404 !       0.68 eA-3
C111 0.543 0.016 0.260 !       0.68 eA-3
C112 0.687 0.125 0.252 !       0.67 eA-3
C113 0.991 0.020 0.446 !       0.66 eA-3
C114 0.625 0.438 0.248 !       0.66 eA-3
C115 0.292 0.123 0.046 !       0.65 eA-3
C116 0.535 0.469 0.246 !       0.65 eA-3
C117 0.619 0.236 0.097 !       0.64 eA-3
C118 0.778 0.555 0.452 !       0.64 eA-3
C119 0.706 0.345 0.144 !       0.64 eA-3
C120 0.032 0.061 0.029 !       0.64 eA-3
C121 0.705 0.344 0.207 !       0.64 eA-3
C122 0.620 0.375 0.286 !       0.64 eA-3
C123 0.613 0.391 0.244 !       0.62 eA-3
C124 0.268 0.583 0.893 !       0.62 eA-3
C125 0.938 0.344 0.235 !       0.61 eA-3
C126 0.593 0.189 0.201 !       0.60 eA-3
C127 0.472 0.231 0.467 !       0.60 eA-3
C128 0.689 0.372 0.161 !       0.60 eA-3
C129 0.098 0.641 0.742 !       0.60 eA-3
C130 0.596 0.130 0.205 !       0.60 eA-3
C131 0.406 0.237 0.014 !       0.59 eA-3
C132 0.233 0.715 0.004 !       0.59 eA-3
C133 0.439 0.747 0.928 !       0.58 eA-3
C134 0.447 0.562 0.740 !       0.57 eA-3
C135 0.774 0.503 0.076 !       0.56 eA-3
Q136 0.198 0.386 0.367 !       0.56 eA-3
C137 0.871 0.106 0.506 !       0.56 eA-3
C138 0.410 0.306 0.295 !       0.55 eA-3
C139 0.257 0.514 0.628 !       0.55 eA-3
C140 0.198 0.345 0.467 !       0.55 eA-3
C141 0.202 0.798 0.470 !       0.54 eA-3
C142 0.886 0.532 0.211 !       0.54 eA-3
C143 0.701 0.839 0.019 !       0.54 eA-3
Q144 0.668 0.842 0.353 !       0.53 eA-3
C145 0.606 0.047 0.250 !       0.53 eA-3
C146 0.875 0.940 0.032 !       0.53 eA-3
C147 0.578 0.267 0.326 !       0.53 eA-3
Q148 0.785 0.391 0.032 !       0.52 eA-3
C149 0.730 0.825 0.062 !       0.52 eA-3
C150 0.217 0.663 0.799 !       0.52 eA-3
Q151 0.832 0.828 0.106 !       0.52 eA-3
C152 0.953 0.042 0.062 !       0.51 eA-3
C153 0.830 0.182 0.451 !       0.51 eA-3
C154 0.567 0.349 0.121 !       0.50 eA-3
Q155 0.800 0.767 0.096 !       0.50 eA-3
)
;
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1008
_reflns_number_total             1410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c10391_si_002.cif
_cod_data_source_block           CPM-734c
_cod_original_cell_volume        6093(7)
_cod_database_code               4518868
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28779
_shelx_hkl_checksum              76985
_shelx_fab_checksum              88743