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_1572870
_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         'C54 H61 Co N6 O25 S2 Tb'
_chemical_formula_sum            'C54 H61 Co N6 O25 S2 Tb'
_chemical_formula_weight         1476.07
_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             2022-11-16
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.205(2)
_cell_angle_beta                 70.537(2)
_cell_angle_gamma                81.543(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6097(8)
_cell_length_b                   13.9046(8)
_cell_length_c                   18.5959(11)
_cell_measurement_reflns_used    12830
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_cell_volume                     3079.7(3)
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       needle
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.548
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+21.9305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12830
_reflns_number_total             15412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04105d2.cif
_cod_data_source_block           20jane_0m_a
_cod_depositor_comments
'Adding full bibliography for 1572870--1572871.cif.'
_cod_database_code               1572870
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 Tb1-H15A \\sim Tb1-H15B
 with sigma of 0.02
3. Others
 Fixed Sof: Tb1(0.75) Tb2(0.25)
4.a Free rotating group:
 O15(H15A,H15B), O8W(H8WA,H8WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O1W(H1WA,H1WB), O5W(H5W)
4.b Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C26(H26), C12(H12), C35(H35), C34(H34), C28(H28), C29(H29),
 C16(H16), C49(H49), C39(H39), C31(H31), C9(H9A), C25(H25), C47(H47), C40(H40),
 C48(H48), C43(H43), C2(H2), C20(H20), C8(H8), C37(H37), C44(H44), C38(H38),
 C19(H19), C5(H5), C1(H1), C46(H46), C17(H17), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C)
4.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O17(H17A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              27284
_shelx_hkl_checksum              68249
_shelx_fab_checksum              87177
_olex2_submission_special_instructions 'No special instructions were received'