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_7707545
_publ_section_title
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 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         'C70 H44 Co2 N6 O9'
_chemical_formula_sum            'C70 H44 Co2 N6 O9'
_chemical_formula_weight         1230.97
_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   geom
_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                78.7890(10)
_cell_angle_beta                 80.4680(10)
_cell_angle_gamma                80.0540(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6045(5)
_cell_length_b                   16.0443(5)
_cell_length_c                   17.3893(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.85
_cell_measurement_theta_min      3.27
_cell_volume                     4166.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54200
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.880
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         15131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0628P)^2^+3.2975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12425
_reflns_number_total             15131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00498k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7707542--7707549.cif.'
_cod_database_code               7707545
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6000
_shelx_estimated_absorpt_t_max   0.7506
_exptl_absorpt_special_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.
;
_shelx_res_checksum              27332
_shelx_hkl_checksum              88187
_shelx_fab_checksum              64995