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_7242210
_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         '0.5(C44 H28 Eu4 N12 O28)'
_chemical_formula_sum            'C22 H14 Eu2 N6 O14'
_chemical_formula_weight         890.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5741(8)
_cell_length_b                   18.3271(15)
_cell_length_c                   6.7762(6)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.43
_cell_volume                     1170.72(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6338
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.404
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2374
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+1.6394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2262
_reflns_number_total             2374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01245a2.cif
_cod_data_source_block           nw2365
_cod_depositor_comments
'Adding full bibliography for 7242209--7242211.cif.'
_cod_database_code               7242210
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.411
_shelx_estimated_absorpt_t_min   0.411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
;
_shelx_res_checksum              50885
_olex2_submission_special_instructions 'No special instructions were received'