Synthesis, Crystal Structure, and Thermal Behavior of the Rare Earth Sulfates (H5O2)M(SO4)2(M = Ho, Er, Y)
Wickleder, Mathias S.; Chemistry of Materials 10 (1998) 3212–; doi:10.1021/cm980301w

data_4001840
_publ_section_title
;
 Synthesis, Crystal Structure, and Thermal Behavior of the Rare Earth
 Sulfates (H5O2)M(SO4)2(M = Ho, Er, Y)
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3212
_journal_paper_doi               10.1021/cm980301w
_journal_volume                  10
_journal_year                    1998
_chemical_formula_sum            'Er H5 O10 S2'
_chemical_formula_weight         396.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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                   6.8967(7)
_cell_length_b                   6.8967(7)
_cell_length_c                   17.166(2)
_cell_measurement_temperature    293(2)
_cell_volume                     816.49(15)
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2387
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    10.823
_exptl_crystal_density_diffrn    3.225
_exptl_crystal_F_000             740
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_obs          0.0122
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.2729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0356
_refine_ls_wR_factor_obs         0.0353
_reflns_number_observed          186
_reflns_number_total             188
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm980301w.cif
_cod_data_source_block           (H3O)Er(SO4)2*H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.2729P] 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^)+(0.0307P)^2^+1.2729P] where P=(Fo^2^+2Fc^2^)/3'.

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

2017-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1585.68
_cod_original_formula_units_Z            1
_cod_original_formula_sum        'H20 Er4 O40 S8'
_cod_database_code               4001840