Visible light mediated photocatalysis by lanthanide metal-organic frameworks: enhanced specificity and mechanistic insights.
Gupta, Ruchika; Aashish, ?; Upma, ?; Majumdar, Shubhangi; Chowdhury, Pramit K.; Gupta, Rajeev; Chemical science 15 (2024) 18952–18968; doi:10.1039/d4sc04105d

data_1572871
_publ_section_title
;
 Visible light mediated photocatalysis by lanthanide metal-organic
 frameworks: enhanced specificity and mechanistic insights.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18952
_journal_page_last               18968
_journal_paper_doi               10.1039/d4sc04105d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C51 H37 Co Eu N6 O15 S, (H2 O), (H O) [+ solvent]'
_chemical_formula_sum            'C51 H40 Co Eu N6 O17 S'
_chemical_formula_weight         1251.85
_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_date             2024-09-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-05 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                64.977(3)
_cell_angle_beta                 78.609(3)
_cell_angle_gamma                87.398(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7608(10)
_cell_length_b                   16.8135(14)
_cell_length_c                   17.8856(14)
_cell_measurement_reflns_used    11930
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.2
_cell_volume                     3405.6(5)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.170
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         16842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+1.6562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11930
_reflns_number_total             16925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04105d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1572870--1572871.cif.'
_cod_database_code               1572871
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5)
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2W)
3.b Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C47(H47), C48(H48), C30(H30), C46(H46), C2(H2), C21(H21), C29(H29),
 C28(H28), C34(H34), C16(H16), C43(H43), C17(H17), C40(H40), C19(H19), C12(H12),
  C22(H22), C44(H44), C8(H8), C20(H20), C39(H39), C9(H9), C1(H1), C38(H38),
 C37(H37), C35(H35), C25(H25), C26(H26), C5(H5), C49(H49)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              74359
_shelx_hkl_checksum              61222
_shelx_fab_checksum              18792
_olex2_submission_special_instructions 'No special instructions were received'