Two Ln-based metal‒organic frameworks based on the 5-(1H-1,2,4-triazol-1-yl)-1,3-benzenedicarboxylic acid ligand: syntheses, structures, and photocatalytic properties
Yuan, Fei; Yuan, Chunmei; Cao, Baoyue; Di, Youying; Wang, Shumin; Liu, Mingbao; Kumar, Abhinav; Shi, Chuncheng; Muddassir, Mohd.; RSC Advances 10 (2020) 39771–39778; doi:10.1039/D0RA07159E

data_7241693
_publ_section_title
;
 Two Ln-based metal--organic frameworks based on the
 5-(1H-1,2,4-triazol-1-yl)-1,3-benzenedicarboxylic acid ligand: syntheses,
 structures, and photocatalytic properties
;
_journal_issue                   65
_journal_name_full               'RSC Advances'
_journal_page_first              39771
_journal_page_last               39778
_journal_paper_doi               10.1039/D0RA07159E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'Sm2 (H2 O)3 (C10 H5 N3 O4)3, 3(H2 O)'
_chemical_formula_sum            'C30 H27 N9 O18 Sm2'
_chemical_formula_weight         1102.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.6299(12)
_cell_angle_beta                 73.8538(10)
_cell_angle_gamma                83.2186(11)
_cell_formula_units_Z            2
_cell_length_a                   9.9847(8)
_cell_length_b                   13.2497(10)
_cell_length_c                   14.3535(11)
_cell_measurement_reflns_used    6205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3171
_cell_measurement_theta_min      2.7411
_cell_volume                     1798.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9883
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.329
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                6368
_reflns_number_total             7090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07159e2.cif
_cod_data_source_block           a
_cod_database_code               7241693
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.711
_shelx_res_checksum              56513