Cs~2.91~Na~1.34~Fe^3+^~0.25~[Fe~3~O(SO~4~)~6~(H~2~O)~3~]·5H~2~O, a member of the Maus's salt family
Mereiter, Kurt; Acta Crystallographica Section C 69 (2013) 1085–1090; doi:10.1107/S0108270113023275

data_2019189
_publ_section_title
;
 Cs~2.91~Na~1.34~Fe^3+^~0.25~[Fe~3~O(SO~4~)~6~(H~2~O)~3~]&#x00B7;5H~2~O, a
 member of the Maus's salt family
;
_journal_coeditor_code           OV3034
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1085
_journal_page_last               1090
_journal_paper_doi               10.1107/S0108270113023275
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'Cs2.91 Na1.34 Fe0.25 [Fe3 O (S O4)6 (H2 O)3] , 5H2 O'
_chemical_formula_moiety
'Fe3 H6 O28 S6, 5(H2 O), 2.91(Cs), 1.34(Na), 0.25(Fe)'
_chemical_formula_sum            'Cs2.91 Fe3.25 H16 Na1.34 O33 S6'
_chemical_formula_weight         1335.58
_chemical_name_common            Cs2.91Na1.34Fe0.25[Fe3O(SO4)6(H2O)3].5H2O
_chemical_name_systematic
;
tricaesium sodium iron(III) \m~3~-oxido-hexa-\m~2~-sulfato-tris[aquairon(III)]
pentahydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.183(5)
_cell_length_b                   9.482(3)
_cell_length_c                   20.058(7)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     3062.7(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and DIAMOND (Brandenburg,
2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.47
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2541.3
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.565
_refine_ls_abs_structure_details 'Flack (1983), with 2509 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_coef       0.00040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0206P)^2^+5.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                4867
_reflns_number_total             5377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2019189