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_7242380
_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 Dy3 N9 O20'
_chemical_formula_weight         1583.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.982(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   28.411(5)
_cell_length_c                   15.383(4)
_cell_measurement_reflns_used    287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39
_cell_volume                     8203(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.300
_exptl_absorpt_coefficient_mu    2.795
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             4260
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.100
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7396
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6038
_reflns_number_total             7396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00235j2.cif
_cod_data_source_block           dpm
_cod_depositor_comments
'Adding full bibliography for 7242380--7242383.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7242380
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              44086
_shelx_hkl_checksum              38962