Luminescence switch based on the acid/base induced reversibility of covalent bonds in lanthanide(III) complexes
Kachi-Terajima, Chihiro; Okubo, Miku; Ikeda, Mari; Habata, Yoichi; Chemical Communications  (2021) –; doi:10.1039/D1CC04567A

data_7129010
_publ_section_title
;
 Luminescence switch based on the acid/base induced reversibility of
 covalent bonds in lanthanide(III) complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04567A
_journal_year                    2021
_chemical_formula_sum            'C32 H37 Gd N8 O10'
_chemical_formula_weight         850.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1612(12)
_cell_length_b                   25.1081(19)
_cell_length_c                   18.9535(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.28
_cell_volume                     7058.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54658
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.424
_diffrn_reflns_theta_min         1.595
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.360
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         21394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+4.6219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0879
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_reflns_number_gt                16725
_reflns_number_total             21394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04567a2.cif
_cod_data_source_block           GdLQ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129010
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              39961