Bright photo- and triboluminescence of centrosymmetric Eu(iii) and Tb(iii) complexes with phosphine oxides containing azaheterocycles
Bryleva, Yuliya A.; Artem’ev, Alexander V.; Glinskaya, Ludmila A.; Rakhmanova, Mariana I.; Samsonenko, Denis G.; Komarov, Vladislav Yu.; Rogovoy, Maxim I.; Davydova, Maria P.; New Journal of Chemistry 45 (2021) 13869–13876; doi:10.1039/D1NJ02441H

data_7060773
_publ_section_title
;
 Bright photo- and triboluminescence of centrosymmetric Eu(iii) and
 Tb(iii) complexes with phosphine oxides containing azaheterocycles
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13869
_journal_page_last               13876
_journal_paper_doi               10.1039/D1NJ02441H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C47 H29 Eu F18 N4 O8 P2'
_chemical_formula_weight         1333.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0842(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.22493(15)
_cell_length_b                   22.3649(2)
_cell_length_c                   19.3523(2)
_cell_measurement_reflns_used    22228
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.13
_cell_volume                     5029.73(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         11316
_refine_ls_number_restraints     2171
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+2.5330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10084
_reflns_number_total             11316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02441h3.cif
_cod_data_source_block           kg40
_cod_depositor_comments
'Adding full bibliography for 7060773--7060775.cif.'
_cod_original_cell_volume        5029.71(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060773
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              77826