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_7063988
_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            'C52 H64 Er N4 O6 P'
_chemical_formula_weight         1039.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1173(15)
_cell_length_b                   18.9621(13)
_cell_length_c                   10.6235(6)
_cell_measurement_reflns_used    102182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.409
_cell_measurement_theta_min      2.001
_cell_volume                     4858.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            102182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.464
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.499(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0634
_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^)+14.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                9787
_reflns_number_total             14517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03697b2.cif
_cod_data_source_block           Er
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063983--7063989.cif.
;
_cod_database_code               7063988
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              34368