The crystal structure of Yb2(SO4)3·3H2O and its decomposition product, β-Yb2(SO4)3
Mills, Stuart J.; Petříček, Václav; Kampf, Anthony R.; Herbst-Imer, Regine; Raudsepp, Mati; Journal of Solid State Chemistry 184 (2011) 2322–2328; doi:10.1016/j.jssc.2011.06.018

data_1563180
_publ_section_title
;
 The crystal structure of Yb2(SO4)3&#x00B7;3H2O and its decomposition
 product, \b-Yb2(SO4)3
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2322
_journal_page_last               2328
_journal_paper_doi               10.1016/j.jssc.2011.06.018
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'H6 O15 S3 Yb2'
_chemical_formula_weight         688.31
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5536(11)
_cell_length_b                   18.4678(17)
_cell_length_c                   9.2509(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2315.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13428
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    16.683
_exptl_crystal_density_diffrn    3.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.997(6)
_refine_ls_extinction_coef       0.00081(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_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                3412
_reflns_number_total             3472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-2322.cif
_cod_data_source_block           ybso4
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               1563180