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_7123042
_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 H10 Br4 N11 O19 Sc3'
_chemical_formula_sum            'C28 H10 Br4 N11 O19 Sc3'
_chemical_formula_weight         1258.90
_chemical_name_systematic        NJU-Bai51
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc215bp8
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-03 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9479(6)
_cell_length_b                   17.9479(6)
_cell_length_c                   22.2481(8)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.5665
_cell_measurement_theta_min      2.2695
_cell_volume                     7166.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  buker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    2.559
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_platon_squeeze_details
;
;
_refine_diff_density_max         3.089
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1115P)^2^+33.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2943
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc10116g2.cif
_cod_data_source_block           hh_a
_cod_original_cell_volume        7166.7(5)
_cod_database_code               7123042
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39466