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_1571685
_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            'C118 H108 Cu4 F24 N32 O16 Zr4'
_chemical_formula_weight         3305.40
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.105(3)
_cell_length_b                   17.105(3)
_cell_length_c                   31.249(11)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.9145
_cell_measurement_theta_min      2.2875
_cell_volume                     9143(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku SmartLab'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_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            35712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.329
_diffrn_reflns_theta_min         1.357
_exptl_absorpt_coefficient_mu    0.753
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 1227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(11)
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                3425
_reflns_number_total             4913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02659d2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1571680--1571687.cif.'
_cod_original_cell_volume        9143(5)
_cod_database_code               1571685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              78610