Long-Lived Near-Infrared Luminescent Lanthanide Complexes of Imidodiphosphinate "Shell" Ligands
Andrew P. Bassett; Rik Van Deun; Peter Nockemann; Peter B. Glover; Benson M. Kariuki; Kristof Van Hecke; Luc Van Meervelt; Zoe Pikramenou; Inorganic Chemistry 44 (2005) 6140–6142; doi:10.1021/ic0482436

data_4309471
_publ_contact_author
;
Zoe Pikramenou,
School of Chemistry,
University of Birmingham,
Edgbaston, Birmingham, B15 2TT, UK
;
_publ_contact_author_email       z.pikramenou@bham.ac.uk
_publ_section_title
;
Long-Lived Near-Infrared Luminescent Lanthanide Complexes of
Imidodiphosphinate "Shell" Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6140
_journal_page_last               6142
_journal_paper_doi               10.1021/ic0482436
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C74 H63 N4 Nd O6 P6, 2(C2 H3 N)'
_chemical_formula_sum            'C78 H69 N6 Nd O6 P6'
_chemical_formula_weight         1516.46
_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                89.024(14)
_cell_angle_beta                 86.135(12)
_cell_angle_gamma                85.359(12)
_cell_formula_units_Z            2
_cell_length_a                   11.160(3)
_cell_length_b                   13.796(4)
_cell_length_c                   23.585(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3610.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Pluton
_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 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.2339
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27970
_diffrn_reflns_theta_full        70.95
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    7.201
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Platon
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1554.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.477
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         12963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1845P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2295
_reflns_number_gt                12208
_reflns_number_total             12963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482436si20041214_032704.cif
_cod_data_source_block           wg34
_cod_database_code               4309471