Highly Luminescent, Triple- and Quadruple-Stranded, Dinuclear Eu, Nd, and Sm(III) Lanthanide Complexes Based on Bis-Diketonate Ligands
Andrew P. Bassett; Steven W. Magennis; Peter B. Glover; David J. Lewis; Neil Spencer; Simon Parsons; René M. Williams; Luisa De Cola; Zoe Pikramenou; Journal of the American Chemical Society 126 (2004) 9413–9424; doi:10.1021/ja048022z

data_4112802
_publ_section_title
;
 Highly Luminescent, Triple- and Quadruple-Stranded, Dinuclear Eu, Nd, and
 Sm(III) Lanthanide Complexes Based on Bis-Diketonate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9413
_journal_page_last               9424
_journal_paper_doi               10.1021/ja048022z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C24 H18 O4'
_chemical_formula_weight         370.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2013(5)
_cell_length_b                   16.6336(15)
_cell_length_c                   20.8923(18)
_cell_measurement_temperature    160(2)
_cell_volume                     1807.5(3)
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68750
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8800
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             776
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.043(10)
_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   1.102
_refine_ls_hydrogen_treatment    riding/refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1315P)^2^+1.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                2798
_reflns_number_total             3580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048022zsi20040406_115308.cif
_cod_data_source_block           2pmeu2
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4112802