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_7709601
_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         'C53 H46 Co3 N16 O14'
_chemical_formula_sum            'C53 H46 Co3 N16 O14'
_chemical_formula_weight         1307.85
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.654(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.9125(15)
_cell_length_b                   26.8494(13)
_cell_length_c                   10.1473(5)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.114
_cell_volume                     7537.0(7)
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       column
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0529P)^2^+3.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7891
_reflns_number_total             8584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04149e2.cif
_cod_data_source_block           C36H46Co3N16O14
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709601
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69083
_shelx_fab_checksum              59350