Crystal chemistry and luminescence properties of tetrabutylphosphonium tetrakis(8-quinolinato)lanthanidate [P4444][Ln(Q)4]·2X (X = H2O and (CH3)2CO)
Kammereck, Stefanie; Bousrez, Guillaume; Renier, Olivier; Paterlini, Veronica; Smetana, Volodymyr; Mudring, Anja-Verena; New Journal of Chemistry 49 (2025) 16493–16500; doi:10.1039/D4NJ03697B

data_7063987
_publ_section_title
;
 Crystal chemistry and luminescence properties of tetrabutylphosphonium
 tetrakis(8-quinolinato)lanthanidate [P4444][Ln(Q)4]&#x00B7;2X (X = H2O
 and (CH3)2CO)
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16493
_journal_page_last               16500
_journal_paper_doi               10.1039/D4NJ03697B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C58 H72 N4 O6 P Yb'
_chemical_formula_weight         1125.20
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.178(11)
_cell_angle_beta                 99.341(10)
_cell_angle_gamma                114.634(9)
_cell_formula_units_Z            2
_cell_length_a                   11.863(3)
_cell_length_b                   11.901(3)
_cell_length_c                   21.584(6)
_cell_measurement_reflns_used    55233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.452
_cell_measurement_theta_min      1.969
_cell_volume                     2699.5(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    1.815
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1162
_refine_diff_density_max         2.912
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+9.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             11034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03697b2.cif
_cod_data_source_block           sk_Yb
_cod_depositor_comments
'Adding full bibliography for 7063983--7063989.cif.'
_cod_original_cell_volume        2699.5(13)
_cod_database_code               7063987
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54874
_shelx_fab_checksum              77826