A commensurately modulated structure of parabutlerite, Fe<sup>III</sup>SO<sub>4</sub>(OH)·2H<sub>2</sub>O.
Plášil, Jakub; Petříček, Václav; Majzlan, Juraj; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 856–862; doi:10.1107/S2052520617007156

data_2311738
_publ_section_title
;
 A commensurately modulated structure of parabutlerite,
 Fe<sup>III</sup>SO<sub>4</sub>(OH)&#x00B7;2H<sub>2</sub>O.
;
_journal_coeditor_code           EB5063SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              856
_journal_page_last               862
_journal_paper_doi               10.1107/S2052520617007156
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'Fe H5 O7 S'
_chemical_formula_weight         204.9
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_space_group_ssg_name            Pnma(0\b0)s0s
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0789(8)
_cell_length_b                   7.4024(7)
_cell_length_c                   7.2294(15)
_cell_measurement_temperature    283
_cell_modulation_dimension       1
_cell_volume                     1074.5(2)
_diffrn_ambient_temperature      283
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    3.166
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.5337
_exptl_crystal_description       tabular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.69
_refine_ls_extinction_coef       240(90)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.14
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                5550
_reflns_number_total             11937
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            eb5063sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Fe1 H5 O7 S1'
_cod_database_code               2311738
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 5
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_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0.05