Rare-Earth Complexes of Ferrocene-Containing Ligands: Visible-Light Excitable Luminescent Materials
Yao-Feng Yuan; Thomas Cardinaels; Kyra Lunstroot; Kristof Van Hecke; Luc Van Meervelt; Christiane Görller-Walrand; Koen Binnemans; Peter Nockemann; Inorganic Chemistry 46 (2007) 5302–5309; doi:10.1021/ic070303v

data_4308244
_publ_contact_author_address
;Katholieke Universiteit Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
_publ_contact_author_email       peter.nockemann@chem.kuleuven.be
_publ_contact_author_fax         +3216327992
_publ_contact_author_name        'Peter Nockemann'
_publ_contact_author_phone       +3216327383
_publ_section_title
;
Rare-Earth Complexes of Ferrocene-Containing Ligands: Visible-Light
Excitable Luminescent Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5302
_journal_page_last               5309
_journal_paper_doi               10.1021/ic070303v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C60 H36 F9 Fe2 N2 Nd O6 S3'
_chemical_formula_sum            'C60 H36 F9 Fe2 N2 Nd O6 S3'
_chemical_formula_weight         1404.06
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.147(1)
_cell_angle_beta                 114.041(1)
_cell_angle_gamma                90.289(1)
_cell_formula_units_Z            2
_cell_length_a                   14.5049(2)
_cell_length_b                   15.6998(2)
_cell_length_c                   15.9769(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2805.96(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9920
_diffrn_reflns_theta_full        70.90
_diffrn_reflns_theta_max         70.90
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    12.814
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.1053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                9024
_reflns_number_total             9920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070303vsi20070215_042646.cif
_cod_data_source_block           wg96
_cod_database_code               4308244