Effects of a central element on the photoluminescence properties of β-diketiminate complexes composed of group 13 elements.
Ito, Shunichiro; Tanaka, Kazuo; Chujo, Yoshiki; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14858–14865; doi:10.1039/d4dt01689k

data_7716836
_publ_section_title
;
 Effects of a central element on the photoluminescence properties of
 &#x3b2;-diketiminate complexes composed of group 13 elements.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14858
_journal_page_last               14865
_journal_paper_doi               10.1039/d4dt01689k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C39 H45 Cl2 Ga N2'
_chemical_formula_weight         682.39
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.934(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2754(4)
_cell_length_b                   16.0756(5)
_cell_length_c                   19.9006(6)
_cell_measurement_reflns_used    25327
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.84
_cell_volume                     3553.1(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2017)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2017)'
_computing_molecular_graphics
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31821
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane and dichloromethane'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.868
_refine_diff_density_min         -3.835
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0808P)^2^+13.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6213
_reflns_number_total             8094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01689k2.cif
_cod_data_source_block           GaCl_a
_cod_depositor_comments
'Adding full bibliography for 7716834--7716836.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716836
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              96970