Sm(HSeO~3~)(SeO~3~).2H~2~O
Koskenlinna, Markus; Mutikainen, Ilpo; Leskelä, Markku; Niinistö, Lauri; Acta Crystallographica Section C 50 (1994) 1384–1386; doi:10.1107/S0108270194002428

data_2010028
_publ_section_title
;
 Sm(HSeO~3~)(SeO~3~).2H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1384
_journal_page_last               1386
_journal_paper_doi               10.1107/S0108270194002428
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Sm (H Se O3 )(Se O3 ),2H2 O'
_chemical_formula_sum            'H5 O8 Se2 Sm'
_chemical_formula_weight         441.31
_chemical_name_systematic
;
  Samarium hydrogenselenite selenite dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.6670(10)
_cell_length_b                   7.0310(10)
_cell_length_c                   16.426(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     770.0(2)
_computing_cell_refinement       'Rigaku AFC-7S software'
_computing_data_collection       'Rigaku AFC-7 software'
_computing_data_reduction        'TEXSAN (Molecular Structure Corporation)'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SIR92 (Burla et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_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    0.0889
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            953
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_description       'Transparent needle'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         '2.433 near Sm'
_refine_diff_density_min         -1.503
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         953
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0358P)^2^+0.0000P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1041
_refine_ls_wR_factor_obs         0.0926
_reflns_number_observed          730
_reflns_number_total             953
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            du1078.cif
_cod_data_source_block           smse1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010028