Solution, Solid State, and Film Properties of a Structurally Characterized Highly Luminescent Molecular Europium Plastic Material Excitable with Visible Light
Gaël Zucchi; Vajjiravel Murugesan; Denis Tondelier; Dmitry Aldakov; Taewoo Jeon; Feng Yang; Pierre Thuéry; Michel Ephritikhine; Bernard Geffroy; Inorganic Chemistry 50 (2011) 4851–4856; doi:10.1021/ic2000415

data_4325187
_publ_section_title
;
 Solution, Solid State, and Film Properties of a Structurally
 Characterized Highly Luminescent Molecular Europium Plastic Material
 Excitable with Visible Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4851
_journal_page_last               4856
_journal_paper_doi               10.1021/ic2000415
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C62.5 H40 Eu F9 N4 O6 S3'
_chemical_formula_weight         1362.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.790(2)
_cell_angle_beta                 95.483(2)
_cell_angle_gamma                98.576(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4910(6)
_cell_length_b                   13.8452(6)
_cell_length_c                   16.6331(7)
_cell_measurement_reflns_used    127813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.98
_cell_volume                     2941.1(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two \f and eight \w scans with 2\% steps (587 frames)'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            127813
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.794
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11144
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0745P)^2^+3.9260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                9885
_reflns_number_total             11144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000415_si_002_2.cif
_cod_data_source_block           1.0.5pentane
_cod_original_cell_volume        2941.2(2)
_cod_original_formula_sum        'C62.50 H40 Eu F9 N4 O6 S3'
_cod_database_code               4325187