Highly Luminescent Lanthanide Complexes of 1-Hydroxy-2-pyridinones
Evan G. Moore; Jide Xu; Christoph J. Jocher; Ingrid Castro-Rodriguez; Kenneth N. Raymond; Inorganic Chemistry 47 (2008) 3105–3118; doi:10.1021/ic702144n

data_4304608
_publ_section_title
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Highly Luminescent Lanthanide Complexes of 1-Hydroxy-2-pyridinones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3105
_journal_page_last               3118
_journal_paper_doi               10.1021/ic702144n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H44 Gd N9 O14'
_chemical_formula_weight         984.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0870(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.028(5)
_cell_length_b                   17.771(5)
_cell_length_c                   22.564(5)
_cell_measurement_temperature    128(2)
_cell_volume                     3752(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14912
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.852
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_refine_diff_density_max         2.101
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0505P)^2^+41.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                3180
_reflns_number_total             5335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702144n-file003.cif
_cod_data_source_block           5liogd
_cod_database_code               4304608