#------------------------------------------------------------------------------
#$Date: 2019-11-03 16:33:09 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/88/4128818.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_4128818
loop_
_publ_author_name
'Sun, Ruijin'
'Jin, Shifeng'
'Gu, Lin'
'Zhang, Qinghua'
'Huang, Qingzhen'
'Ying, Tianping'
'Peng, YiRan'
'Deng, Jun'
'Yin, Zhiping'
'Chen, Xiaolong'
_publ_section_title
;
 Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se
 Bonds and Hole-Doping Induced Superconductivity in
 S<sub>0.24</sub>(NH₃)<sub>0.26</sub>Fe₂Se₂.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13849
_journal_page_last               13857
_journal_paper_doi               10.1021/jacs.9b05899
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Fe4 N0.42 Se4.48'
_chemical_formula_weight         583.03
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8605(2)
_cell_length_b                   3.8605(2)
_cell_length_c                   15.8008(3)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.59
_cell_volume                     235.487(18)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTO II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            833
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    23.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.111
_exptl_crystal_description       plate
_exptl_crystal_F_000             259.2
_exptl_crystal_size_max          0.000073
_exptl_crystal_size_mid          0.000041
_exptl_crystal_size_min          0.000012
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.33
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_number_constraints    0
_refine_ls_number_parameters     6
_refine_ls_number_reflns         119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                119
_reflns_number_total             119
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ja9b05899_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        235.49(2)
_cod_database_code               4128818
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z
6 x,-y,-z
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y,-x,z
16 y,x,z
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z+1/2
22 x+1/2,-y+1/2,-z+1/2
23 y+1/2,x+1/2,-z+1/2
24 -y+1/2,-x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z+1/2
30 -x+1/2,y+1/2,z+1/2
31 -y+1/2,-x+1/2,z+1/2
32 y+1/2,x+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
Fe1 Fe 0.00000 0.50000 0.25000 0.0129(2) Uiso 1.00
Se1 Se 0.00000 0.00000 0.3383(5) 0.0168(1) Uiso 1.00
Se2 Se 0.00000 0.00000 0.50000 0.014(7&#x00EF;&#x00BC;&#x0089; Uiso 0.24(3)
N N 0.50000 0.50000 0.50000 0.079(1) Uiso 0.208(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Fe1 Fe 0.0082(2) 0.0082(2) 0.022(2) 0 0 0
Se1 Se 0.0096(1) 0.0096(1) 0.031(1) 0 0 0
Se2 Se 0.013(7) 0.013(7) 0.017(1) 0 0 0
N N 0.08(4) 0.08(4) 0.10(3) 0 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
Se Fe Se 108.280
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Se1 2.38170(10) D
