Disodium tetraaquabis(sulfato)iron(II)
Hudák, Martin; Díaz, Jesús García; Kožíšek, Jozef; Acta Crystallographica Section E 64 (2008) i10–i10; doi:10.1107/S1600536808000214

data_2217413
_publ_section_title
;
 Disodium tetraaquabis(sulfato)iron(II)
;
_journal_coeditor_code           BI2271
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i10
_journal_page_last               i10
_journal_paper_doi               10.1107/S1600536808000214
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe Na2 (S O4)2 (H2 O)4]'
_chemical_formula_moiety         'Fe H8 Na2 O12 S2'
_chemical_formula_sum            'Fe H8 Na2 O12 S2'
_chemical_formula_weight         366.01
_chemical_name_systematic
;
Disodium tetraaquabis(sulfonato)iron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5510(10)
_cell_length_b                   8.2520(10)
_cell_length_c                   11.1620(10)
_cell_measurement_reflns_used    17533
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.96
_cell_volume                     503.22(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19525
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         6.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.3977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[CrysAlis RED (Oxford Diffraction, 2007), based on Clark & Reid (1995)]'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.397
_refine_ls_extinction_coef       0.062(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0245P)^2^+0.3061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                1288
_reflns_number_total             1343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        503.10(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217413
_cod_database_fobs_code          2217413