Impact of ether coordination on the solid-state luminescence of a lithium β-diketiminate complex.
Ito, Shunichiro; Tanaka, Kazuo; Chujo, Yoshiki; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9219–9225; doi:10.1039/d5dt00954e

data_7718759
_publ_section_title
;
 Impact of ether coordination on the solid-state luminescence of a lithium
 &#x3b2;-diketiminate complex.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9219
_journal_page_last               9225
_journal_paper_doi               10.1039/d5dt00954e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C47 H61 Li N2 O4'
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_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0523
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+5.5679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8610
_reflns_number_total             9750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00954e2.cif
_cod_data_source_block           20250222_LLiDox_1
_cod_depositor_comments
'Adding full bibliography for 7718756--7718759.cif.'
_cod_original_cell_volume        8519(4)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7718759
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              80213
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