Syntheses of a series of lanthanide metal‒organic frameworks for efficient UV-light-driven dye degradation: experiment and simulation
Yuan, Fei; Ma, Hai-Xia; Yuan, Chun-Mei; Zhou, Chun-Sheng; Hu, Huai-Ming; Kumar, Abhinav; Muddassir, Mohd; CrystEngComm 23 (2021) 2404–2413; doi:10.1039/D0CE01245A

data_7242209
_publ_section_title
;
 Syntheses of a series of lanthanide metal--organic frameworks for
 efficient UV-light-driven dye degradation: experiment and simulation
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2404
_journal_page_last               2413
_journal_paper_doi               10.1039/D0CE01245A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Nd2 (H2 O)2 (C10 H5 N2 O4)2 (C2 O4)'
_chemical_formula_sum            'C22 H14 N6 Nd2 O14'
_chemical_formula_weight         874.87
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.0775
_cell_volume                     1190.95(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker
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_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    4.406
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_exptl_absorpt_correction_T_min  0.3403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.180
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_refine_diff_density_max         1.091
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_refine_ls_extinction_method     none
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_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^)+(0.0331P)^2^+0.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                2062
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01245a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7242209--7242211.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242209
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.504
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_shelx_res_checksum              2847