Aspects of lanthanide complexes for selectivity, intensity and sharpness in luminescence bands from twenty-four praseodymium, europium and gadolinium complexes with differently distorted-hexadentate ligands.
Hasegawa, Miki; Sakurai, Shoya; Yamaguchi, Masafumi Andrew; Iwasawa, Daichi; Yajima, Naho; Ogata, Shuhei; Inazuka, Yudai; Ishii, Ayumi; Suzuki, Kengo; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 19 (2020) 1054–1062; doi:10.1039/d0pp00069h

data_1558292
_publ_section_title
;
 Aspects of lanthanide complexes for selectivity, intensity and sharpness
 in luminescence bands from twenty-four praseodymium, europium and
 gadolinium complexes with differently distorted-hexadentate ligands.
;
_journal_issue                   8
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1054
_journal_page_last               1062
_journal_paper_doi               10.1039/d0pp00069h
_journal_volume                  19
_journal_year                    2020
_chemical_formula_sum            'C27 H25 F6 N9 O6 P Pr'
_chemical_formula_weight         857.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-04 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2587(14)
_cell_length_b                   11.8157(12)
_cell_length_c                   20.586(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.45
_cell_volume                     3202.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         1.739
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS Sheldrick 1996 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
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_exptl_transmission_factor_min   1.19
_refine_diff_density_max         3.669
_refine_diff_density_min         -2.204
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+44.2819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6673
_reflns_number_total             7304
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {8facc684-419f-441d-9f6e-ad8c1341ff76}
_cod_data_source_file            d0pp00069h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1558290--1558295.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558292
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2013-4
_shelx_res_checksum              86080