Integrating multiple adsorption sites and tortuous diffusion paths into a metal‒organic framework for C3H4/C3H6 separation
Wu, Xue-Qian; Xie, Yabo; Liu, Jing-Hao; He, Tao; Zhang, Yong-Zheng; Yu, Jiamei; Kong, Xiang-Jing; Li, Jian-Rong; Journal of Materials Chemistry A 7 (2019) 25254–; doi:10.1039/C9TA07278K

data_7237688
_publ_section_title
;
 Integrating multiple adsorption sites and tortuous diffusion paths into a
 metal--organic framework for C3H4/C3H6 separation
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              25254
_journal_paper_doi               10.1039/C9TA07278K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.5(C896 H320 Cu96 N112 O432)'
_chemical_formula_sum            'C448 H160 Cu48 N56 O216'
_chemical_formula_weight         12832.23
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2019-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.7902(6)
_cell_length_b                   39.7902(6)
_cell_length_c                   39.7902(6)
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2620
_cell_measurement_theta_min      4.8180
_cell_volume                     62998.2(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11870
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.594
_diffrn_reflns_theta_min         3.684
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_description       block
_exptl_crystal_F_000             12720
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0815
_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^)+(0.1986P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.2876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             3109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta07278k2.cif
_cod_data_source_block           xq18062625_sqd
_cod_original_cell_volume        62998(3)
_cod_database_code               7237688
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Restrained planarity
 C8, C7, C6, C9
 with sigma of 0.1
 C6, C9, C6_$1, C7_$1, C8, C7
 with sigma of 0.1
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C3(0.33333) H3(0.33333) C2(0.66667) C4(0.66667) H4(0.66667)
 N1(0.33333) C5(0.33333) C9(0.16667) H9(0.16667) C6(0.33333) C8(0.16667)
 H8(0.16667) C7(0.33333) H7(0.33333) C10(0.33333) C11(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C8(H8), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20