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_7242033
_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            'C112 H108 Ag2 Cl2 N6 O34'
_chemical_formula_weight         2368.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                99.56(3)
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                95.92(3)
_cell_formula_units_Z            1
_cell_length_a                   12.519(3)
_cell_length_b                   13.668(3)
_cell_length_c                   16.827(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.203
_cell_volume                     2657.1(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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23894
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.509
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     1827
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+8.7675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10097
_reflns_number_total             12072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01458c2.cif
_cod_data_source_block           SJ_a
_cod_original_cell_volume        2657.2(11)
_cod_database_code               7242033
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              1771