Systemic regulation of binding sites in porous coordination polymers for ethylene purification from ternary C2 hydrocarbons.
Li, Yi; Wu, Yanxin; Zhao, Jiaxin; Duan, Jingui; Jin, Wanqin; Chemical science 15 (2024) 9318–9324; doi:10.1039/d4sc02659d

data_1571686
_publ_section_title
;
 Systemic regulation of binding sites in porous coordination polymers for
 ethylene purification from ternary C2 hydrocarbons.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9318
_journal_page_last               9324
_journal_paper_doi               10.1039/d4sc02659d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C26 H18 Cu F12 N8 Zr'
_chemical_formula_weight         825.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.631
_cell_measurement_theta_min      2.2625
_cell_volume                     9098(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SmartLab'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.364
_exptl_absorpt_coefficient_mu    0.768
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0838P)^2^+21.3454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3715
_reflns_number_total             4062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02659d2.cif
_cod_data_source_block           as_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1571680--1571687.cif.'
_cod_database_code               1571686
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.913
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              15439