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_7240956
_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            'C44 H26 F9 N4 O6 Yb'
_chemical_formula_weight         1050.73
_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   geom
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_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
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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_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
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 10.5953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.054
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         4.142
_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       massive
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 3525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0608P)^2^+1.5864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7493
_reflns_number_total             7614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05539e2.cif
_cod_data_source_block           Yb_(pta)3_pyz
_cod_depositor_comments
'Adding full bibliography for 7240955--7240957.cif.'
_cod_original_cell_volume        4265.12(9)
_cod_database_code               7240956
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              28261