The high-temperature β modification of iron(II) sulfate
Weil, Matthias; Acta Crystallographica Section E 63 (2007) i192–i192; doi:10.1107/S160053680705475X

data_2216658
_publ_section_title
;
 The high-temperature \b modification of iron(II) sulfate
;
_journal_coeditor_code           MG2037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i192
_journal_page_last               i192
_journal_paper_doi               10.1107/S160053680705475X
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Fe S O4'
_chemical_formula_structural     'Fe S O4'
_chemical_formula_sum            'Fe O4 S'
_chemical_formula_weight         151.91
_chemical_name_common            'ferrous sulfate'
_chemical_name_systematic
;
Iron(II) sulfate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7042(8)
_cell_length_b                   6.8013(5)
_cell_length_c                   4.7868(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.907
_cell_measurement_theta_min      10.247
_cell_volume                     283.38(4)
_computing_cell_refinement       'CAD-4 Software (Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Nonius, 1989)'
_computing_data_reduction        'HELENA (implemented in PLATON; Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates taken from an isotypic structure'
_database_code_amcsd             0010479
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6494
_diffrn_reflns_theta_full        39.96
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         4.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.861
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.2069
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(HABITUS; Herrendorf, 1997)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.597
_refine_ls_extinction_coef       0.447(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                875
_reflns_number_total             922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2037.cif
_cod_data_source_block           I
_cod_database_code               2216658
_cod_database_fobs_code          2216658
_amcsd_formula_title             FeSO4