The difference in the CO<sub>2</sub> adsorption capacities of different functionalized pillar-layered metal-organic frameworks (MOFs).
Gao, Xiang-Jing; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9310–9316; doi:10.1039/d1dt00498k

data_7707543
_publ_section_title
;
 The difference in the CO<sub>2</sub> adsorption capacities of different
 functionalized pillar-layered metal-organic frameworks (MOFs).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9310
_journal_page_last               9316
_journal_paper_doi               10.1039/d1dt00498k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C72 H48 Co2 N6 O9'
_chemical_formula_sum            'C72 H48 Co2 N6 O9'
_chemical_formula_weight         1259.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                78.3560(10)
_cell_angle_beta                 87.5780(10)
_cell_angle_gamma                86.226(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6660(6)
_cell_length_b                   16.2798(7)
_cell_length_c                   17.3799(7)
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.81
_cell_measurement_theta_min      3.39
_cell_volume                     4330.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56757
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.883
_diffrn_reflns_theta_min         2.415
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         15701
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1279P)^2^+3.3066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12294
_reflns_number_total             15701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00498k2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7707542--7707549.cif.'
_cod_database_code               7707543
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6282
_shelx_estimated_absorpt_t_max   0.7506
_shelx_res_checksum              51269
_shelx_hkl_checksum              25541
_shelx_fab_checksum              44148