Construction and characterization of rare earth complexes for efficient emission tuning by tetraethyl ethylenebisphosphonate and tridentate chelating nitrogen ligands.
Hou, Chuan-Bing; Guo, Gui-Xiong; Dai, Li-Xiong; Li, Ying-Yu; Wang, Lin-Lin; Song, Hui-Hua; Xin, Xiu-Lan; Han, Hong-Liang; Wang, Xue-Dong; Li, Xing-Ru; Jin, Qiong-Hua; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9594–9604; doi:10.1039/d5dt00963d

data_7718773
_publ_section_title
;
 Construction and characterization of rare earth complexes for efficient
 emission tuning by tetraethyl ethylenebisphosphonate and tridentate
 chelating nitrogen ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9594
_journal_page_last               9604
_journal_paper_doi               10.1039/d5dt00963d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H46 N12 O24 P2 Pr2'
_chemical_formula_sum            'C40 H46 N12 O24 P2 Pr2'
_chemical_formula_weight         1422.65
_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_date             2023-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.258(2)
_cell_angle_beta                 99.405(2)
_cell_angle_gamma                91.483(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8967(4)
_cell_length_b                   9.5332(6)
_cell_length_c                   17.4234(11)
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      5.1090
_cell_volume                     1293.53(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24429
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.625
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.1053
_exptl_absorpt_correction_T_min  0.0502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.168
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0198P)^2^+0.9628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7049
_reflns_number_total             8688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00963d2.cif
_cod_data_source_block           lyy_19
_cod_depositor_comments
'Adding full bibliography for 7718766--7718775.cif.'
_cod_database_code               7718773
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.583
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C4(H4), C15(H15), C2(H2), C12(H12), C7(H7), C14(H14),
 C13(H13), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              7081
_shelx_hkl_checksum              17830
_olex2_submission_special_instructions 'No special instructions were received'