Methyl-substituted cucurbit[6]uril-based microporous supramolecular frameworks for highly selective Et2O/CH3OH adsorption
Wang, Chuan-Zeng; Zhao, Wen-Xuan; Shen, Fang-Fang; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xiao, Xin; Tao, Zhu; CrystEngComm 18 (2016) 2112–; doi:10.1039/C5CE02414E

data_7224341
_publ_section_title
;
 Methyl-substituted cucurbit[6]uril-based microporous supramolecular
 frameworks for highly selective Et2O/CH3OH adsorption
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2112
_journal_paper_doi               10.1039/C5CE02414E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C42 H48 Ba2 N24 O19, Cd Cl4, 2Cl, 14(H2 O)'
_chemical_formula_sum            'C42 H90 Ba2 Cd Cl6 N24 O33'
_chemical_formula_weight         2059.16
_chemical_name_common            wcz
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.018(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.998(6)
_cell_length_b                   18.882(8)
_cell_length_c                   27.686(12)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.31
_cell_volume                     7836(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details          ?
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1967
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                4863
_reflns_number_total             13383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02414e2.cif
_cod_data_source_block           Ba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224340--7224341.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7224341