Visible and NIR emitting Yb(iii) and Er(iii) complexes sensitized by β-diketonates and phenanthroline derivatives
Brito-Santos, Gabriela; Gil-Hernández, Beatriz; Martín, Inocencio R.; Guerrero-Lemus, Ricardo; Sanchiz, Joaquín; RSC Advances 10 (2020) 27815–27823; doi:10.1039/D0RA05539E

data_7240957
_publ_section_title
;
 Visible and NIR emitting Yb(iii) and Er(iii) complexes sensitized by
 \b-diketonates and phenanthroline derivatives
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              27815
_journal_page_last               27823
_journal_paper_doi               10.1039/D0RA05539E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C38 H20 Er F9 N4 O6 S3'
_chemical_formula_weight         1063.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0780(3)
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_cell_length_c                   21.2034(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1268
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106005
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.503
_diffrn_reflns_theta_min         1.758
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
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_exptl_crystal_description       massive
_exptl_crystal_F_000             4168
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9984
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_refine_ls_restrained_S_all      1.035
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+23.5361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7529
_reflns_number_total             9984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05539e2.cif
_cod_data_source_block           Er_pyz_tta3
_cod_depositor_comments
'Adding full bibliography for 7240955--7240957.cif.'
_cod_database_code               7240957
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57955