Ethylenediammonium tetraaquabis(sulfato)iron(II)
Held, Peter; Acta Crystallographica Section E 59 (2003) m197–m198; doi:10.1107/S1600536803004628

data_2202067
_publ_section_title
;
 Ethylenediammonium tetraaquabis(sulfato)iron(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m197
_journal_page_last               m198
_journal_paper_doi               10.1107/S1600536803004628
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C2 H10 N2) [Fe (S O4)2 (H2 O)4]'
_chemical_formula_moiety         '(Fe 2+), (S O4 2-)2, (N2 C2 H10 2-), 4(H2 O)'
_chemical_formula_structural     '[Fe (H2O)4 (SO4)2][(NH3)2 (CH2)2]'
_chemical_formula_sum            'C2 H18 Fe N2 O12 S2'
_chemical_formula_weight         382.15
_chemical_name_common
;
Iron(II) ethylenediammonium bis(sulfate) tetrahydrate
;
_chemical_name_systematic
;
Iron ethylenediammonium bis(sulfate) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.012(4)
_cell_angle_beta                 72.355(4)
_cell_angle_gamma                79.185(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8350(3)
_cell_length_b                   7.1253(3)
_cell_length_c                   7.2235(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      12.3
_cell_volume                     321.55(3)
_computing_cell_refinement       MACH3
_computing_data_collection       'MACH3 (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4830
_diffrn_reflns_theta_full        34.23
_diffrn_reflns_theta_max         34.23
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        -4.9
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.190(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0214P)^2^+0.0617P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2393
_reflns_number_total             2660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6208.cif
_cod_data_source_block           I
_cod_database_code               2202067
_cod_database_fobs_code          2202067