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_7718768
_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_sum            'C46 H48 Eu2 N18 O24 P2'
_chemical_formula_weight         1602.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.363(3)
_cell_angle_beta                 95.237(2)
_cell_angle_gamma                95.108(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6148(11)
_cell_length_b                   11.6122(13)
_cell_length_c                   14.1943(15)
_cell_measurement_reflns_used    2379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.668
_cell_measurement_theta_min      2.936
_cell_volume                     1543.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7857
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.344
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+1.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                4091
_reflns_number_total             5367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00963d2.cif
_cod_data_source_block           220602d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7718766--7718775.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7718768