Effect of the aromatic substituent on the <i>para</i>-position of pyridine-bis(oxazoline) sensitizers on the emission efficiency of their Eu<sup>III</sup> and Tb<sup>III</sup> complexes.
de Bettencourt-Dias, Ana; Rossini, Jeffrey S. K.; Sobrinho, Josiane A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17699–17708; doi:10.1039/d0dt03135f

data_7705760
_publ_section_title
;
 Effect of the aromatic substituent on the <i>para</i>-position of
 pyridine-bis(oxazoline) sensitizers on the emission efficiency of their
 Eu<sup>III</sup> and Tb<sup>III</sup> complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17699
_journal_page_last               17708
_journal_paper_doi               10.1039/d0dt03135f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C17 H19 N6 O14 Tb'
_chemical_formula_weight         690.30
_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
;
2012-07-06 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.557(1)
_cell_angle_beta                 86.355(1)
_cell_angle_gamma                77.223(1)
_cell_formula_units_Z            2
_cell_length_a                   7.8052(1)
_cell_length_b                   11.8910(1)
_cell_length_c                   14.2668(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.68
_cell_volume                     1231.95(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker Smart (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33251
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.824
_refine_diff_density_min         -2.288
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0506P)^2^+3.3552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                6058
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03135f2.cif
_cod_data_source_block           abd202_1_0m
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705758--7705761.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7705760