Aqueous Speciation Studies of Europium(III) Phosphotungstate
Cheng Zhang; Robertha C. Howell; Kymora B. Scotland; Frances G. Perez; Louis Todaro; Lynn C. Francesconi; Inorganic Chemistry 43 (2004) 7691–7701; doi:10.1021/ic049655h

data_4312121
_publ_section_title
;
 Aqueous Speciation Studies of Europium(III) Phosphotungstate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7691
_journal_page_last               7701
_journal_paper_doi               10.1021/ic049655h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cl Cs11 Eu K O93 P2 W22'
_chemical_formula_weight         7283.16
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.570(2)
_cell_angle_beta                 91.858(2)
_cell_angle_gamma                102.914(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8663(14)
_cell_length_b                   19.823(2)
_cell_length_c                   21.706(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4858.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18777
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    30.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV for absorption correction of CCD-Data'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             6212
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         8.071
_refine_diff_density_min         -7.938
_refine_diff_density_rms         0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         18777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+646.4998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                13194
_reflns_number_total             18777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049655hsi20040312_121745.cif
_cod_data_source_block           species3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4858.3(9)
_cod_database_code               4312121