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#$Date: 2017-12-15 11:05:44 +0200 (Fri, 15 Dec 2017) $
#$Revision: 204284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/84/1548467.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_1548467
loop_
_publ_author_name
'P. S. Whitfield'
'N. Herron'
'W. E. Guise'
'K. Page'
'Y. Q. Cheng'
'I. Milas'
'M. K. Crawford'
_publ_section_title
;
 Structures, Phase Transitions and Tricritical Behavior of the Hybrid
 Perovskite Methyl Ammonium Lead Iodide
;
_journal_name_full               'Scientific Reports'
_journal_page_first              35685
_journal_paper_doi               10.1038/srep35685
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C H0.378 D5.622 I3 N Pb'
_chemical_formula_weight         625.60
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.79948(6)
_cell_length_b                   8.79948(6)
_cell_length_c                   12.6882(1)
_cell_volume                     982.458(12)
_diffrn_ambient_temperature      190
_diffrn_radiation_probe          neutron
_exptl_crystal_density_diffrn    4.229
_pd_proc_ls_prof_wR_factor       0.0196
_refine_ls_goodness_of_fit_ref   2.52
_cod_data_source_file            Sci-Rep-2016-6-35685-2.cif
_cod_data_source_block           190K
_cod_original_cell_volume        982.46(2)
_cod_original_formula_sum        'C D5.622 H0.378 N Pb I3'
_cod_database_code               1548467
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,1/2-z
6 y,x,1/2-z
7 -x,y,1/2-z
8 -y,-x,1/2-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,1/2+z
14 -y,-x,1/2+z
15 x,-y,1/2+z
16 y,x,1/2+z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2+x,1/2-y,-z
22 1/2+y,1/2+x,-z
23 1/2-x,1/2+y,-z
24 1/2-y,1/2-x,-z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+y,z
30 1/2-y,1/2-x,z
31 1/2+x,1/2-y,z
32 1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb Uani 0.00000 0.00000 0.00000 1.000 0.0231(4) . . . .
I1 I Uani 0.00000 0.00000 0.25000 1.000 0.0397(6) . . . .
I2 I Uani 0.20130(10) 0.29870(10) 0.00000 1.000 0.0433(5) . . . .
N1 N Uani 0.4734(3) 0.0266(3) 0.2680(4) 0.125 0.073(11) . . . .
N2 N Uani 0.5795(3) -0.0795(3) 0.2132(4) 0.125 0.031(3) . . . .
C C Uani 0.5795(3) -0.0795(3) 0.2132(4) 0.125 0.031(3) . . . .
C1 C Uani 0.4734(3) 0.0266(3) 0.2680(4) 0.125 0.073(11) . . . .
H1 H Uani 0.4496(6) 0.1118(5) 0.2217(6) 0.008 0.153(9) . . . .
D1 D Uani 0.4496(6) 0.1118(5) 0.2217(6) 0.117 0.153(9) . . . .
D2 D Uani 0.3799(5) -0.0271(4) 0.2861(6) 0.117 0.137(9) . . . .
D3 D Uani 0.5212(6) 0.0645(8) 0.3323(5) 0.117 0.143(8) . . . .
D4 D Uani 0.6775(6) -0.0298(5) 0.2030(8) 0.117 0.085(6) . . . .
D5 D Uani 0.5933(9) -0.1708(6) 0.2558(7) 0.117 0.074(6) . . . .
D6 D Uani 0.5372(8) -0.1075(10) 0.1448(5) 0.117 0.089(6) . . . .
H2 H Uani 0.3799(5) -0.0271(4) 0.2861(6) 0.008 0.137(9) . . . .
H3 H Uani 0.5212(6) 0.0645(8) 0.3323(5) 0.008 0.143(8) . . . .
H4 H Uani 0.6775(6) -0.0298(5) 0.2030(8) 0.008 0.085(6) . . . .
H5 H Uani 0.5933(9) -0.1708(6) 0.2558(7) 0.008 0.074(6) . . . .
H6 H Uani 0.5372(8) -0.1075(10) 0.1448(5) 0.008 0.089(6) . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pb I2 90.00 . . . yes
I1 Pb I2 90.00 . . 2_555 yes
I1 Pb I2 90.00 . . 3_555 yes
I1 Pb I2 90.00 . . 4_555 yes
I1 Pb I1 180.00 . . 9_555 yes
I2 Pb I2 90.00(2) . . 2_555 yes
I2 Pb I2 180.00 . . 3_555 yes
I2 Pb I2 90.00(2) . . 4_555 yes
I1 Pb I2 90.00 9_555 . . yes
I2 Pb I2 90.00(2) 2_555 . 3_555 yes
I2 Pb I2 180.00 2_555 . 4_555 yes
I1 Pb I2 90.00 9_555 . 2_555 yes
I2 Pb I2 90.00(2) 3_555 . 4_555 yes
I1 Pb I2 90.00 9_555 . 3_555 yes
I1 Pb I2 90.00 9_555 . 4_555 yes
Pb I1 Pb 180.00 . . 5_555 yes
Pb I2 Pb 157.95(3) . . 21_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb I1 3.1721(1) . . yes
Pb I2 3.1696(9) . . yes
Pb I2 3.1696(9) . 2_555 yes
Pb I2 3.1696(9) . 3_555 yes
Pb I2 3.1696(9) . 4_555 yes
Pb I1 3.1721(1) . 9_555 yes
N1 N2 1.492(5) . . yes
N1 C 1.492(5) . . yes
N2 C1 1.492(5) . . yes
C C1 1.492(5) . . no
