[Ln(BH4)2(THF)2] (Ln = Eu, Yb)-A Highly Luminescent Material. Synthesis, Properties, Reactivity, and NMR Studies
Sebastian Marks; Joachim G. Heck; Marija H. Habicht; Pascual Oña-Burgos; Claus Feldmann; Peter W. Roesky; Journal of the American Chemical Society 134 (2012) 16983–16986; doi:10.1021/ja308077t

data_4118774
_publ_section_title
;
 [Ln(BH4)2(THF)2] (Ln = Eu, Yb)-A Highly Luminescent Material. Synthesis,
 Properties, Reactivity, and NMR Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16983
_journal_page_last               16986
_journal_paper_doi               10.1021/ja308077t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C20 H40 B O5 Yb, C24 H20 B'
_chemical_formula_sum            'C44 H60 B2 O5 Yb'
_chemical_formula_weight         863.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             11-09-13
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.431(2)
_cell_length_b                   15.283(3)
_cell_length_c                   24.648(5)
_cell_measurement_reflns_used    18179
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.57
_cell_volume                     4306.0(14)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23697
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.6869
_exptl_absorpt_correction_T_min  0.4765
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                6515
_reflns_number_total             7688
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja308077t_si_003.cif
_cod_data_source_block           2b
_cod_original_cell_volume        4306.0(15)
_cod_database_code               4118774