#------------------------------------------------------------------------------
#$Date: 2021-03-30 12:36:55 +0300 (Tue, 30 Mar 2021) $
#$Revision: 263451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561375.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_1561375
loop_
_publ_author_name
'Sandineni, Prashanth'
'Yaghoobnejad Asl, Hooman'
'Choudhury, Amitava'
_publ_section_title
;
 Kagomé lattices as cathode: Effect of particle size and fluoride
 substitution on electrochemical lithium insertion in sodium- and ammonium
 Jarosites
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               86
_journal_paper_doi               10.1016/j.jssc.2016.02.022
_journal_volume                  242
_journal_year                    2016
_chemical_formula_moiety         'Fe3 H10 N O14 S2'
_chemical_formula_sum            'Fe3 H10 N O14 S2'
_chemical_formula_weight         479.76
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.317(2)
_cell_length_b                   7.317(2)
_cell_length_c                   17.619(5)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.42
_cell_volume                     816.9(4)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2923
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.4302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             717
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0237
_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)+(0.0345P)²+4.8486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                229
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-242-78.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        817.0(4)
_cod_original_sg_symbol_H-M      'R-3m  '
_cod_database_code               1561375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
S1 S 0.6667 0.3333 0.13866(8) 0.0062(4) Uani 1 6 d S . .
Fe1 Fe 0.5000 0.5000 0.0000 0.0060(3) Uani 1 4 d S . .
O3 O 0.5567(2) 0.4433(2) 0.10986(12) 0.0104(6) Uani 1 2 d S . .
O2 O 0.2059(2) 0.4118(5) 0.02952(14) 0.0091(5) Uani 1 2 d S . .
O1 O 0.6667 0.3333 0.2212(2) 0.0114(9) Uani 1 6 d S . .
N1 N 0.3333 0.6667 0.1667 0.0130(16) Uani 1 12 d S . .
H1 H 0.157(4) 0.314(7) 0.049(3) 0.011(13) Uiso 1 2 d S . .
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
S1 0.0069(5) 0.0069(5) 0.0049(7) 0.000 0.000 0.0035(2)
Fe1 0.0055(4) 0.0055(4) 0.0081(4) -0.00016(12) 0.00016(12) 0.0035(3)
O3 0.0137(10) 0.0137(10) 0.0091(11) 0.0006(5) -0.0006(5) 0.0108(11)
O2 0.0070(9) 0.0075(13) 0.0129(12) 0.0035(11) 0.0018(5) 0.0037(7)
O1 0.0148(14) 0.0148(14) 0.004(2) 0.000 0.000 0.0074(7)
N1 0.017(2) 0.017(2) 0.006(3) 0.000 0.000 0.0083(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 S1 O3 110.01(10) . 2_655
O1 S1 O3 110.01(10) . 3_665
O3 S1 O3 108.93(10) 2_655 3_665
O1 S1 O3 110.01(10) . .
O3 S1 O3 108.93(10) 2_655 .
O3 S1 O3 108.93(10) 3_665 .
O2 Fe1 O2 180.00(15) 19_665 .
O2 Fe1 O2 89.75(16) 19_665 20
O2 Fe1 O2 90.25(16) . 20
O2 Fe1 O2 90.25(16) 19_665 2_665
O2 Fe1 O2 89.75(16) . 2_665
O2 Fe1 O2 180.00(14) 20 2_665
O2 Fe1 O3 89.03(9) 19_665 19_665
O2 Fe1 O3 90.97(9) . 19_665
O2 Fe1 O3 89.03(9) 20 19_665
O2 Fe1 O3 90.97(9) 2_665 19_665
O2 Fe1 O3 90.97(9) 19_665 .
O2 Fe1 O3 89.03(9) . .
O2 Fe1 O3 90.97(9) 20 .
O2 Fe1 O3 89.03(9) 2_665 .
O3 Fe1 O3 180.00(9) 19_665 .
S1 O3 Fe1 130.37(15) . .
Fe1 O2 Fe1 134.70(15) . 3_565
Fe1 O2 H1 112.0(4) . .
Fe1 O2 H1 112.0(4) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.455(4) .
S1 O3 1.483(2) 2_655
S1 O3 1.483(2) 3_665
S1 O3 1.483(2) .
Fe1 O2 1.9822(12) 19_665
Fe1 O2 1.9822(12) .
Fe1 O2 1.9822(12) 20
Fe1 O2 1.9822(12) 2_665
Fe1 O3 2.065(2) 19_665
Fe1 O3 2.065(2) .
O2 Fe1 1.9822(12) 3_565
O2 H1 0.71(5) .
