Constructing and finely tuning CO2 traps of stable and various-pores-containing MOFs towards highly selective CO2 capture
Song, Xiaohui; Zhang, Mingxing; Duan, Jingui; Bai, Junfeng; Chemical Communications  (2019) –; doi:10.1039/C8CC10116G

data_7123044
_publ_section_title
;
 Constructing and finely tuning CO2 traps of stable and
 various-pores-containing MOFs towards highly selective CO2 capture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10116G
_journal_year                    2019
_chemical_formula_moiety         'C28 H12 N10 O16 Sc3'
_chemical_formula_sum            'C28 H12 N10 O16 Sc3'
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_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_b                   18.1419(9)
_cell_length_c                   20.5197(18)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      17.888
_cell_measurement_theta_min      2.245
_cell_volume                     5848.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2549
_diffrn_reflns_av_unetI/netI     0.1776
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.290
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_description       hexagonal-plate-shaped
_exptl_crystal_F_000             1293
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_platon_squeeze_details
;
;
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.932
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3768
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3023
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1968
_reflns_number_total             3768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc10116g2.cif
_cod_data_source_block           170617_b
_cod_original_cell_volume        5848.8(8)
_cod_database_code               7123044
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35124