The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography.
Vallet, Valerie; Fischer, Andreas; Szabó, Zoltán; Grenthe, Ingmar; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7666–7672; doi:10.1039/b926508b

data_7025290
_publ_section_title
;
 The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by
 quantum chemical methods and X-ray crystallography.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7666
_journal_page_last               7672
_journal_paper_doi               10.1039/b926508b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C24 H14 F9 O8 S3 Y'
_chemical_formula_sum            'C24 H14 F9 O8 S3 Y'
_chemical_formula_weight         786.47
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2008-12-03 # Formatted by publCIF
;
_cell_angle_alpha                110.51(2)
_cell_angle_beta                 103.10(2)
_cell_angle_gamma                103.75(2)
_cell_formula_units_Z            2
_cell_length_a                   10.299(3)
_cell_length_b                   11.817(3)
_cell_length_c                   14.192(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      3.9
_cell_volume                     1477.4(8)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33483
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+4.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                3974
_reflns_number_total             6763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926508b.txt
_cod_data_source_block           Y
_cod_original_cell_volume        1477.3(8)
_cod_database_code               7025290