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_1507421
_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            'C8 H14 F6 N2 O8 S2 Sr'
_chemical_formula_weight         531.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.751(4)
_cell_length_b                   20.780(6)
_cell_length_c                   8.1345(16)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6686
_cell_measurement_theta_min      0.1528
_cell_volume                     1986.3(10)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED, 1.6.9'
_computing_data_collection       'marresearch mar345, 1.2.11'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED, 1.6.9'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5703
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.5470
_exptl_absorpt_correction_T_min  0.0890
_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    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0022(12)
_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   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0923P)^2^+2.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                820
_reflns_number_total             917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp026061wsi20020809_051619.cif
_cod_data_source_block           Sr(DMF)2(O3SCF3)2_(293_K)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        1986.3(9)
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               1507421