Rietveld refinement of the Tutton salt K~2~[Fe(H~2~O)~6~](SO~4~)~2~
Ballirano, Paolo; Belardi, Girolamo; Acta Crystallographica Section E 62 (2006) i58–i60; doi:10.1107/S1600536806005514

data_2208450
_publ_section_title
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 Rietveld refinement of the Tutton salt K~2~[Fe(H~2~O)~6~](SO~4~)~2~
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_journal_coeditor_code           WM6137
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i58
_journal_page_last               i60
_journal_paper_doi               10.1107/S1600536806005514
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K2 [Fe (H2 O)6] (S O4)2'
_chemical_formula_moiety         '2K +, Fe H12 O6 2+, 2O4 S 2-'
_chemical_formula_structural     'K2 [Fe (H2 O)6] (S O4)2'
_chemical_formula_sum            'Fe H12 K2 O14 S2'
_chemical_formula_weight         434.29
_chemical_name_systematic
;
Dipotassium hexaaquairon(II) bis(sulfate)
;
_space_group_IT_number           14
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_cell_angle_alpha                90
_cell_angle_beta                 104.5478(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0766(3)
_cell_length_b                   12.2646(4)
_cell_length_c                   6.1689(2)
_cell_measurement_temperature    298
_cell_volume                     664.71(4)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'XRD COMMANDER (Bruker, 2004)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    'coordinates taken from isotypic compound'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker AXS D8Focus'
_diffrn_measurement_method       step
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    18.355
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Sabine <i>et al.</i> (1998)
;
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_details     1/[Y~i~]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm6137.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
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'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2208450