Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers
Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.; The Journal of Physical Chemistry A 106 (2002) 9612–; doi:10.1021/jp026061w

data_1507422
_publ_section_title
;
 Solution X-ray Absorption Fine Structure Study of the Eu2+and
 Sr2+Ions:&#x00A0; Unexpected Solvent and Metal Ion Dependencies of the
 Solvation Numbers
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              9612
_journal_paper_doi               10.1021/jp026061w
_journal_volume                  106
_journal_year                    2002
_chemical_formula_sum            'C6 H12 F6 O8 S4 Sr'
_chemical_formula_weight         542.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 93.263(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4221(13)
_cell_length_b                   11.5766(16)
_cell_length_c                   18.420(3)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.83005
_cell_measurement_theta_min      2.07145
_cell_volume                     1793.0(5)
_computing_cell_refinement
'Oxford Diffraction CrysAlis RED, 1.6.9 beta, 2'
_computing_data_collection
'Oxford Diffraction CrysAlis CCD, 1.6.9 beta, 2'
_computing_data_reduction
'Oxford Diffraction CrysAlis RED, 1.6.9 beta, 2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Diffraction Km4CCD/Sapphire'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5084
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.2930
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.112
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0009(11)
_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   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0919
_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^)+(0.1261P)^2^+40.7879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2559
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                1165
_reflns_number_total             1512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp026061wsi20020809_051619.cif
_cod_data_source_block           Sr(DMSO)2(O3SCF3)2_(143_K)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1793.0(4)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               1507422