Au2(SeO3)2(SeO4): Synthesis and Characterization of a New Noncentrosymmetric Selenite-Selenate
Mathias S. Wickleder; Oliver Büchner; Claudia Wickleder; Sherif el Sheik; Gunther Brunklaus; Hellmut Eckert; Inorganic Chemistry 43 (2004) 5860–5864; doi:10.1021/ic049270z

data_4311594
_publ_section_title
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 Au2(SeO3)2(SeO4): Synthesis and Characterization of a New
 Noncentrosymmetric Selenite-Selenate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5860
_journal_page_last               5864
_journal_paper_doi               10.1021/ic049270z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Au2 O10 Se3'
_chemical_formula_weight         790.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.891(3)
_cell_length_b                   6.3013(8)
_cell_length_c                   8.3266(13)
_cell_measurement_temperature    293(2)
_cell_volume                     886.2(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5054
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    45.431
_exptl_absorpt_correction_T_max  0.0517
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.927
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_refine_diff_density_max         3.147
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.535
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0019(2)
_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_all   0.986
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          0.0362
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          905
_reflns_number_total             1087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049270zsi20040706_112811.cif
_cod_data_source_block           d:\wicky\ekrech\au2se3o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4311594