First Example of Low-Valence Ion Substitution in Ln5O(OPri)13: Mixed-Valence Europium Oxoalkoxide [EuIII4EuIIO(OPri)12(HOPri)]*HOPri
Marat Moustiakimov; Mikael Kritikos; Gunnar Westin; Inorganic Chemistry 44 (2005) 1499–1504; doi:10.1021/ic048575a

data_4308713
_publ_contact_author_address
;
Dept. of Structural Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
;
_publ_contact_author_email       mkr@struc.su.se
_publ_contact_author_fax         46(8)163118
_publ_contact_author_name
;
Mikael Kritikos 
;
_publ_contact_author_phone       46(8)161440
_publ_section_title
;
First Example of Low-Valence Ion Substitution in Ln5O(OPri)13:
Mixed-Valence Europium Oxoalkoxide [EuIII4EuIIO(OPri)12(HOPri)]*HOPri
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1504
_journal_paper_doi               10.1021/ic048575a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H100 Eu5 O15'
_chemical_formula_weight         1605.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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_date             'October 11, 2002'
_audit_creation_method           SHELXL-97
_audit_update_record
; 'November 2, 2004'
Text added by MK
'November 2, 2004'
;
_cell_angle_alpha                98.214(14)
_cell_angle_beta                 98.863(15)
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_cell_length_c                   21.336(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.34
_cell_volume                     3071.2(8)
_computing_cell_refinement       'IPDS Software, Stoe & Cie (1997)'
_computing_data_collection       'IPDS Software, by Stoe & Cie (1997)'
_computing_data_reduction        'IPDS Software,  Stoe & Cie (1997)'
_computing_molecular_graphics
'PLATON99 (Spek, 2000), DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23021
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    5.081
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         2.717
_refine_diff_density_min         -2.680
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19412
_refine_ls_number_restraints     74
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_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+45.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                18510
_reflns_number_total             19412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048575asi20041115_025104.cif
_cod_data_source_block           eu5
_cod_original_cell_volume        3071.3(6)
_cod_database_code               4308713