Four anionic Ln-MOFs for remarkable separation of C2H2‒CH4/CO2‒CH4 and highly sensitive sensing of nitrobenzene
Zhan, Cai-Hong; Huang, Dan-Ping; Wang, Yu; Mao, Wei-Tao; Wang, Xiao-Juan; Jiang, Zhan-Guo; Feng, Yun-Long; CrystEngComm 23 (2021) 2788–2792; doi:10.1039/D1CE00235J

data_7242381
_publ_section_title
;
 Four anionic Ln-MOFs for remarkable separation of C2H2--CH4/CO2--CH4 and
 highly sensitive sensing of nitrobenzene
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2788
_journal_page_last               2792
_journal_paper_doi               10.1039/D1CE00235J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C52 H25 N9 O20 Tb3'
_chemical_formula_weight         1572.60
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.962(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.173(3)
_cell_length_b                   28.476(3)
_cell_length_c                   15.403(2)
_cell_measurement_reflns_used    287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39
_cell_volume                     8256.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  bruke
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2065
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            121194
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_correction_T_min  0.5827
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.772
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                6162
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00235j2.cif
_cod_data_source_block           dpm_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242380--7242383.cif.'
_cod_original_cell_volume        8255.7(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7242381