#------------------------------------------------------------------------------
#$Date: 2023-04-10 23:38:45 +0300 (Mon, 10 Apr 2023) $
#$Revision: 282548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/66/2216658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216658
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 The high-temperature β 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       ω/2θ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0237P)²+0.0945P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe 0.0000 0.0000 0.0000 0.00895(6) Uani d S 1
S S 0.32185(3) 0.2500 0.02339(4) 0.00617(6) Uani d S 1
O O1 0.37412(6) 0.07077(8) 0.16234(11) 0.01162(10) Uani d . 1
O O2 0.15045(9) 0.2500 0.03136(16) 0.00953(11) Uani d S 1
O O3 0.37783(9) 0.2500 0.73194(15) 0.01058(12) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00881(8) 0.00821(8) 0.00984(8) -0.00098(3) 0.00274(3) -0.00160(3)
S 0.00547(9) 0.00710(9) 0.00596(8) 0.000 -0.00039(5) 0.000
O1 0.0131(2) 0.01013(18) 0.01163(19) 0.00265(15) -0.00303(15) 0.00258(15)
O2 0.0056(2) 0.0089(3) 0.0141(3) 0.000 0.00039(19) 0.000
O3 0.0124(3) 0.0119(3) 0.0075(2) 0.000 0.0027(2) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Fe O1 2_554 6_556 180.00(4)
O1 Fe O2 2_554 5 94.96(3)
O1 Fe O2 6_556 5 85.04(3)
O1 Fe O2 2_554 . 85.04(3)
O1 Fe O2 6_556 . 94.96(3)
O2 Fe O2 5 . 180.0
O1 Fe O3 2_554 6_556 92.35(2)
O1 Fe O3 6_556 6_556 87.65(2)
O2 Fe O3 5 6_556 105.67(2)
O2 Fe O3 . 6_556 74.33(2)
O1 Fe O3 2_554 2_554 87.65(2)
O1 Fe O3 6_556 2_554 92.35(2)
O2 Fe O3 5 2_554 74.33(2)
O2 Fe O3 . 2_554 105.67(2)
O3 Fe O3 6_556 2_554 180.00(3)
O1 S O1 7_565 . 113.07(5)
O1 S O3 7_565 1_554 109.09(3)
O1 S O3 . 1_554 109.09(3)
O1 S O2 7_565 . 107.43(3)
O1 S O2 . . 107.43(3)
O3 S O2 1_554 . 110.72(4)
S O1 Fe . 2 137.31(4)
S O2 Fe . . 127.351(17)
S O2 Fe . 3 127.351(17)
Fe O2 Fe . 3 104.43(3)
S O3 Fe 1_556 2 127.61(2)
S O3 Fe 1_556 4 127.61(2)
Fe O3 Fe 2 4 95.76(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O1 2_554 2.0111(5) y
Fe O1 6_556 2.0111(5) ?
Fe O2 5 2.1514(5) ?
Fe O2 . 2.1514(5) y
Fe O3 6_556 2.2923(5) ?
Fe O3 2_554 2.2923(5) y
S O1 7_565 1.4613(5) ?
S O1 . 1.4613(5) y
S O3 1_554 1.4778(8) y
S O2 . 1.4924(8) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010479
