A photoinduced electron-transfer strategy for switchable fluorescence and phosphorescence in lanthanide-based coordination polymers.
Ma, Yu-Juan; Xu, Fei; Ren, Xin-Ye; Chen, Fan-Yao; Pan, Jie; Li, Jin-Hua; Han, Song-De; Wang, Guo-Ming; Chemical science 15 (2024) 17642–17651; doi:10.1039/d4sc04632c

data_1572731
_publ_section_title
;
 A photoinduced electron-transfer strategy for switchable fluorescence and
 phosphorescence in lanthanide-based coordination polymers.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17642
_journal_page_last               17651
_journal_paper_doi               10.1039/d4sc04632c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H57 La2 Li N8 O38 P10'
_chemical_formula_sum            'C34 H57 La2 Li N8 O38 P10'
_chemical_formula_weight         1780.28
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                68.463(2)
_cell_angle_beta                 69.625(2)
_cell_angle_gamma                79.152(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1985(2)
_cell_length_b                   16.4328(3)
_cell_length_c                   16.9643(4)
_cell_measurement_reflns_used    22808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6900
_cell_measurement_theta_min      1.9620
_cell_volume                     2958.13(11)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.883
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       stick
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0334P)^2^+7.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9218
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04632c2.cif
_cod_data_source_block           Laa
_cod_depositor_comments
'Adding full bibliography for 1572730--1572731.cif.'
_cod_original_cell_volume        2958.14(12)
_cod_database_code               1572731
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12A), C14(H14), C17(H17), C18(H18A), C20(H20A), N4(H4A), C22(H22),
 C24(H24), C26(H26), C28(H28), C29(H29A), C30(H30), C31(H31), C32(H32A),
 C33(H33), C34(H34), C19A(H19A), C16C(H16C), N2(H2D), C4(H4B), N6(H6), N8(H8)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2), O4(H4), O5(H5), O9(H9), O11(H11), O12(H12), O16(H16), O18(H18),
 O20(H20), O23(H23), O25(H25), O27(H27), O29(H29), O32(H32)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,
 H0AC), C10B(H10A,H10B,H10C)
;
_shelx_res_checksum              9130
_shelx_hkl_checksum              10863
_olex2_submission_special_instructions 'No special instructions were received'