Construction of 3D lanthanide based MOFs with pores decorated with basic imidazole groups for selective capture and chemical fixation of CO2
Dhankhar, Sandeep Singh; Nagaraja, C. M.; New Journal of Chemistry 44 (2020) 9090–9096; doi:10.1039/D0NJ01448F

data_7059546
_publ_section_title
;
 Construction of 3D lanthanide based MOFs with pores decorated with basic
 imidazole groups for selective capture and chemical fixation of CO2
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9090
_journal_page_last               9096
_journal_paper_doi               10.1039/D0NJ01448F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C33 H18 N6 O14 Tb2'
_chemical_formula_sum            'C33 H18 N6 O14 Tb2'
_chemical_formula_weight         1040.37
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2020-04-26 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                85.994(4)
_cell_angle_beta                 70.409(4)
_cell_angle_gamma                78.478(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5266(14)
_cell_length_b                   11.5135(18)
_cell_length_c                   11.6248(16)
_cell_measurement_reflns_used    11322
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     1177.0(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014.3)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         2.588
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.190(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11322
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.708
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+2.2481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11007
_reflns_number_total             11322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01448f2.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
;Adding full bibliography for 7059546--7059549.cif.

 Adding full bibliography for 7059546--7059549.cif.
;
_cod_database_code               7059546
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              61090