Unusual porous crystals via catenation of 1D ladders: unprecedented mixture effects on the adsorption of xylene isomers in a SCSC mode
Lee, Soojin; Kim, Dongwon; Park, In-Hyeok; Jung, Ok-Sang; CrystEngComm 23 (2021) 40–46; doi:10.1039/D0CE01458C

data_7242034
_publ_section_title
;
 Unusual porous crystals via catenation of 1D ladders: unprecedented
 mixture effects on the adsorption of xylene isomers in a SCSC mode
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              40
_journal_page_last               46
_journal_paper_doi               10.1039/D0CE01458C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H54 Ag Cl N3 O13'
_chemical_formula_weight         1168.38
_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.80(3)
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_cell_measurement_temperature    220(2)
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_cell_volume                     2686.6(12)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.957
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            16825
_diffrn_reflns_point_group_measured_fraction_full 0.957
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_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.971
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.965
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     1331
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+1.8535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             8708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01458c2.cif
_cod_data_source_block           ClO4_O-x
_cod_original_cell_volume        2686.6(11)
_cod_database_code               7242034
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              48718