Lanthanide Complexes Based on β-Diketonates and a Tetradentate Chromophore Highly Luminescent as Powders and in Polymers
Eugen S. Andreiadis; Nicolas Gauthier; Daniel Imbert; Renaud Demadrille; Jacques Pécaut; Marinella Mazzanti; Inorganic Chemistry 52 (2013) 14382–14390; doi:10.1021/ic402523v

data_4337048
_publ_section_title
;
 Lanthanide Complexes Based on \b-Diketonates and a Tetradentate
 Chromophore Highly Luminescent as Powders and in Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14382
_journal_page_last               14390
_journal_paper_doi               10.1021/ic402523v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H18 Eu F6 N3 O6 S2'
_chemical_formula_weight         870.57
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.3527(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7907(2)
_cell_length_b                   18.6444(2)
_cell_length_c                   16.3804(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0035
_cell_measurement_theta_min      3.0215
_cell_volume                     3231.03(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics
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Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement
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OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
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SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   -6.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1550   45.0000   30.0000 49

  2 omega  -24.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7175 -100.0000   30.0000 48

  3 omega  -42.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7175   45.0000  240.0000 94

  4 omega  -42.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7175   45.0000  150.0000 49

  5 omega  -21.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7175   45.0000   60.0000 27

;
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16663
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       Block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+3.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5666
_reflns_number_total             6594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402523v_si_003_2.cif
_cod_data_source_block           2
_cod_database_code               4337048
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2013-4
_shelx_res_checksum              74756