#------------------------------------------------------------------------------
#$Date: 2016-08-19 09:05:13 +0300 (Fri, 19 Aug 2016) $
#$Revision: 185890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226300.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_7226300
loop_
_publ_author_name
'Lai, Xiaofang'
'Lin, Zhiping'
'Bu, Kejun'
'Wang, Xin'
'Zhang, Hui'
'Li, Dandan'
'Wang, Yingqi'
'Gu, Yuhao'
'Lin, Jianhua'
'Huang, Fu Qiang'
_publ_section_title
;
 Ammonia and iron cointercalated iron sulfide (NH3)Fe0.25Fe2S2:
 hydrothermal synthesis, crystal structure, weak ferromagnetism and
 crossover from negative to positive magnetoresistance
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17568F
_journal_year                    2016
_chemical_formula_moiety         'Fe4.48 S4, 2(N)'
_chemical_formula_sum            'Fe4.48 N2 S4'
_chemical_formula_weight         406.69
_chemical_name_systematic        'ammonia intercalated iron sulfide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.68795(12)
_cell_length_b                   3.68795(12)
_cell_length_c                   15.1134(8)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.0094
_cell_measurement_theta_min      2.5611
_cell_volume                     205.557(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_preparation       'Magnetic properties'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020188
_pd_meas_2theta_range_max        110.01870
_pd_meas_2theta_range_min        5.12230
_pd_meas_number_of_points        5198
_pd_proc_2theta_range_inc        0.020188
_pd_proc_2theta_range_max        110.0211
_pd_proc_2theta_range_min        5.1247
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.9122
_pd_proc_ls_prof_wR_expected     1.0087
_pd_proc_ls_prof_wR_factor       1.1854
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     85
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            c6ra17568f2.cif
_cod_data_source_block           NH3FeS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        205.557(15)
_cod_original_sg_symbol_H-M      'I 4/M M M'
_cod_database_code               7226300
_pd_proc_ls_prof_cr_factor       38.7214
_pd_proc_ls_prof_cwr_factor      13.0222
_pd_proc_ls_prof_cwr_expected    11.0809
_pd_proc_ls_prof_chi2            1.3811
_pd_proc_ls_prof_echi2           1.3991
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.00000 0.50000 0.25000 0.01267 1.00000 Uiso Fe
S1 0.00000 0.00000 0.3326(4) 0.01267 1.00000 Uiso S
N1 0.00000 0.00000 0.00000 0.01267 1.00000 Uiso N
Fe2 0.00000 0.00000 0.50000 0.01267 0.242(4) Uiso Fe
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Fe1 S1 111.80(12) n
S1 Fe1 S1 108.3(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 S1 2.227(3) n
Fe2 S1 2.530(6) n
