Versatile pyridine-2,6-bis-tetrazolate scaffolds for the formation of highly luminescent lanthanide complexes.
Di Pietro, Sebastiano; Gautier, Nicholas; Imbert, Daniel; Pécaut, Jacques; Mazzanti, Marinella; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3429–3442; doi:10.1039/c5dt04811g

data_7037920
_publ_section_title
;
 Versatile pyridine-2,6-bis-tetrazolate scaffolds for the formation of
 highly luminescent lanthanide complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3429
_journal_page_last               3442
_journal_paper_doi               10.1039/c5dt04811g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C48 H27 Eu N27 O3'
_chemical_formula_weight         1181.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.8261(3)
_cell_length_b                   32.8261(3)
_cell_length_c                   32.8261(3)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.9555
_cell_measurement_theta_min      3.3938
_cell_volume                     35371.9(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   35.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7812  179.0000 -180.0000 27

  2 omega   24.00  111.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       44.6562 -125.0000 -150.0000 87

  3 omega  -80.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7812  -77.0000  -90.0000 80

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43756
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9456
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
4347 electrons per cell is equivalent to 272 electrons per complexe. They corresponds to 3 triethylamonium (3 x 47 = 141 electrons) and 13 water molecules (13 x 10 = 130 electrons)
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         9005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                4794
_reflns_number_total             9005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04811g2.cif
_cod_data_source_block           EuL5
_cod_depositor_comments          'Adding full bibliography for 7037920.cif.'
_cod_database_code               7037920