Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages
Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Maaliki, Carine; Jacquemin, Johan; Huang, Feihe; Khashab, Niveen M.; Chemical Science 12 (2021) 5315–5318; doi:10.1039/D1SC00440A

data_1560718
_publ_section_title
;
 Selective adsorptive separation of cyclohexane over benzene using
 thienothiophene cages
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5315
_journal_page_last               5318
_journal_paper_doi               10.1039/D1SC00440A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C38 H38 Cl6 N8 S6'
_chemical_formula_sum            'C38 H38 Cl6 N8 S6'
_chemical_formula_weight         1011.82
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2021-01-24 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
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_cell_angle_gamma                75.7500(10)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.07
_cell_volume                     2271.55(13)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77292
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         72.066
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_exptl_absorpt_coefficient_mu    6.347
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       Block
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_refine_diff_density_max         2.027
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_refine_ls_R_factor_gt           0.0505
_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^)+(0.0729P)^2^+3.6692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8257
_reflns_number_total             8895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00440a2.cif
_cod_data_source_block           ThT_cage1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560718--1560720.cif.
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_cod_database_code               1560718
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5144
_shelx_hkl_checksum              8464