#------------------------------------------------------------------------------
#$Date: 2021-04-14 09:17:53 +0200 (Wed 14 de Apr de 2021) $
#$Revision: 264122 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/17/1561714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561714
loop_
_publ_author_name
'Zhao, Long'
'Liu, Wei'
'Cao, Lixin'
'Su, Ge'
'Gao, Rongjie'
'Yang, Hongzhan'
_publ_section_title
;
 A new member of ferrous sulfates, FeSO4·2H2O with PtS topology
 showing spin-canted long-range antiferromagnetic ordering
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              58
_journal_page_last               63
_journal_paper_doi               10.1016/j.jssc.2015.07.036
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'Fe H4 O6 S'
_chemical_formula_weight         187.94
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.316
_cell_length_b                   7.755
_cell_length_c                   8.988
_cell_measurement_temperature    293(2)
_cell_volume                     440.237
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       Ω
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2436
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.834
_exptl_absorpt_correction_T_max  0.6159
_exptl_absorpt_correction_T_min  0.4726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.26(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0922P)²+1.0259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                516
_reflns_number_total             543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-58.CIF
_cod_data_source_block           2
_cod_original_cell_volume        440.2
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               1561714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0074(4) Uani 1 2 d S . .
S1 S 0.2500 0.7500 0.24355(8) 0.0057(4) Uani 1 2 d S . .
O1 O 0.2887(3) 0.5965(2) 0.3375(2) 0.0123(6) Uani 1 1 d . . .
O2 O 0.0618(3) 0.7170(2) 0.1493(2) 0.0114(6) Uani 1 1 d . . .
O3 O 0.7627(3) 0.6557(3) 0.4237(3) 0.0201(6) Uani 1 1 d . . .
H1 H 0.7984(1) 0.6268(2) 0.3250(1) 0.044(15) Uiso 1 1 d . . .
H2 H 0.8926(1) 0.6407(1) 0.4930(1) 0.016(11) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0071(5) 0.0059(5) 0.0092(6) 0.00105(15) 0.00007(14) -0.00104(18)
S1 0.0061(6) 0.0046(6) 0.0065(6) 0.000 0.000 0.0003(2)
O1 0.0143(10) 0.0087(9) 0.0139(10) 0.0047(7) -0.0031(6) 0.0002(7)
O2 0.0094(10) 0.0110(9) 0.0138(10) -0.0010(6) -0.0044(7) -0.0001(7)
O3 0.0200(10) 0.0161(12) 0.0242(12) -0.0018(8) 0.0032(8) -0.0025(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Fe1 O1 180.0 5_666 .
O1 Fe1 O3 86.12(8) 5_666 .
O1 Fe1 O3 93.88(8) . .
O1 Fe1 O3 93.88(8) 5_666 5_666
O1 Fe1 O3 86.12(8) . 5_666
O3 Fe1 O3 180.0 . 5_666
O1 Fe1 O2 87.77(7) 5_666 7_656
O1 Fe1 O2 92.23(7) . 7_656
O3 Fe1 O2 84.38(7) . 7_656
O3 Fe1 O2 95.62(7) 5_666 7_656
O1 Fe1 O2 92.23(7) 5_666 3_565
O1 Fe1 O2 87.77(7) . 3_565
O3 Fe1 O2 95.62(7) . 3_565
O3 Fe1 O2 84.38(7) 5_666 3_565
O2 Fe1 O2 180.0 7_656 3_565
O1 S1 O1 110.41(16) 2_565 .
O1 S1 O2 109.44(10) 2_565 .
O1 S1 O2 108.64(10) . .
O1 S1 O2 108.64(10) 2_565 2_565
O1 S1 O2 109.44(10) . 2_565
O2 S1 O2 110.27(16) . 2_565
S1 O1 Fe1 141.51(12) . .
S1 O2 Fe1 128.81(11) . 3_465
O3 O3 Fe1 118.08(18) 2_665 .
O3 O3 H1 105.21(14) 2_665 .
Fe1 O3 H1 110.44(16) . .
O3 O3 H2 101.41(19) 2_665 .
Fe1 O3 H2 110.75(16) . .
H1 O3 H2 110.48(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.1154(19) 5_666
Fe1 O1 2.1154(19) .
Fe1 O3 2.164(2) .
Fe1 O3 2.164(2) 5_666
Fe1 O2 2.1872(19) 7_656
Fe1 O2 2.1872(19) 3_565
S1 O1 1.4798(19) 2_565
S1 O1 1.4798(19) .
S1 O2 1.4820(19) .
S1 O2 1.4820(19) 2_565
O2 Fe1 2.1872(19) 3_465
O3 O3 1.472(4) 2_665
O3 H1 0.942(2) .
O3 H2 1.036(2) .
