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_7128027
_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 H22 Co2 N6 O8'
_chemical_formula_sum            'C28 H22 Co2 N6 O8'
_chemical_formula_weight         688.37
_chemical_melting_point          'C28 H22 Co2 N6 O8'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-01 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.972(3)
_cell_angle_gamma                90
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_cell_length_c                   16.0273(5)
_cell_measurement_reflns_used    18391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2360
_cell_measurement_theta_min      2.9030
_cell_volume                     2997.91(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       HyPix
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_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.409
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             6636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00014d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7128026--7128027.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128027
_shelx_shelxl_version_number     2016/6
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