A flexible microporous framework with temperature-dependent gate-opening behaviours for C2 gases.
Ji, Zhenyu; Fan, Yerong; Wu, Mingyan; Hong, Maochun; Chemical communications (Cambridge, England) 57 (2021) 3785–3788; doi:10.1039/d1cc00014d

data_7128026
_publ_section_title
;
 A flexible microporous framework with temperature-dependent gate-opening
 behaviours for C2 gases.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3785
_journal_page_last               3788
_journal_paper_doi               10.1039/d1cc00014d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 Co2 N6 O8'
_chemical_formula_sum            'C28 H20 Co2 N6 O8'
_chemical_formula_weight         686.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_primary     iterative
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
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2020-12-31 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    18391
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      60.2360
_cell_measurement_theta_min      2.9030
_cell_volume                     7525.62(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0240
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_number            27478
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         60.488
_diffrn_reflns_theta_min         2.418
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.212
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+7.9463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             8621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00014d2.cif
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_cod_depositor_comments
'Adding full bibliography for 7128026--7128027.cif.'
_cod_database_code               7128026
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              56821
_shelx_fab_checksum              58421
_olex2_submission_special_instructions 'No special instructions were received'