Three novel MOFs constructed from 1,3,5-Tris(1-imidazolyl)benzene and dicarboxylate ligands and the selective adsorption for C2H2/C2H4 and C2H6/CH4
Yang, Ming-Xing; Chen, Lijuan; Gao, Jing; Gao, Yang; Yu, Guangtao; Lin, Shen; Dalton Transactions  (2022) –; doi:10.1039/D1DT04149E

data_7709603
_publ_section_title
;
 Three novel MOFs constructed from 1,3,5-Tris(1-imidazolyl)benzene and
 dicarboxylate ligands and the selective adsorption for C2H2/C2H4 and
 C2H6/CH4
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04149E
_journal_year                    2022
_chemical_formula_moiety         'C64 H60 I2 N16 O12 Zn3'
_chemical_formula_sum            'C64 H60 I2 N16 O12 Zn3'
_chemical_formula_weight         1695.19
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.674(4)
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_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       column
_exptl_crystal_F_000             1696
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_refine_diff_density_max         1.008
_refine_diff_density_min         -0.884
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_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13043
_reflns_number_total             15379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04149e2.cif
_cod_data_source_block           C64H60I2N16O12Zn3
_cod_depositor_comments
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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 
;
_cod_database_code               7709603
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50164
_shelx_fab_checksum              25985