Luminescent europium(iii) complexes containing an electron rich 1,2,3-triazolyl-pyridyl ligand
Scrivanti, Alberto; Bortoluzzi, Marco; Morandini, Andrea; Dolmella, Alessandro; Enrichi, Francesco; Mazzaro, Raffaello; Vomiero, Alberto; New Journal of Chemistry 42 (2018) 11064–; doi:10.1039/C8NJ01390J

data_7057452
_publ_section_title
;
 Luminescent europium(iii) complexes containing an electron rich
 1,2,3-triazolyl-pyridyl ligand
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11064
_journal_paper_doi               10.1039/C8NJ01390J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C56 H47 Eu N4 O6'
_chemical_formula_sum            'C56 H47 Eu N4 O6'
_chemical_formula_weight         1023.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)

SHELXL_version_number      '2014/7'

;
_audit_update_record
;
2018-03-02 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.7108(8)
_cell_length_b                   15.6036(4)
_cell_length_c                   46.7195(10)
_cell_measurement_reflns_used    16929
_cell_measurement_temperature    303(1)
_cell_measurement_theta_max      28.7480
_cell_measurement_theta_min      2.6820
_cell_volume                     20893.1(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0637
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  20.00   0.25    7.83    --  -20.05 -99.00-120.00  172
  2  \w      3.00  92.00   0.25    7.83    --   20.05  38.00-120.00  356
  3  \w     -5.00  92.00   0.25    7.83    --   20.05  38.00 150.00  388
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0246057000
_diffrn_orient_matrix_UB_12      0.0002454000
_diffrn_orient_matrix_UB_13      -0.0006752000
_diffrn_orient_matrix_UB_21      0.0025128000
_diffrn_orient_matrix_UB_22      0.0074979000
_diffrn_orient_matrix_UB_23      0.0149838000
_diffrn_orient_matrix_UB_31      0.0005511000
_diffrn_orient_matrix_UB_32      -0.0448617000
_diffrn_orient_matrix_UB_33      0.0025048000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            48559
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.836
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8352
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.366
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         25622
_refine_ls_number_restraints     1349
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+98.3410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16747
_reflns_number_total             25622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01390j2.cif
_cod_data_source_block           '[Eu(dbm)3L]'
_cod_depositor_comments          'Adding full bibliography for 7057452.cif.'
_cod_database_code               7057452
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling

_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.672
;