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#$Date: 2017-12-14 10:50:55 +0200 (Thu, 14 Dec 2017) $
#$Revision: 204239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/84/1548453.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_1548453
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           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.81155(6)
_cell_length_b                   12.58714(9)
_cell_length_c                   8.55975(6)
_cell_volume                     949.381(11)
_diffrn_ambient_temperature      10
_diffrn_radiation_probe          neutron
_exptl_crystal_density_diffrn    4.377
_pd_proc_ls_prof_wR_factor       0.0214
_refine_ls_goodness_of_fit_ref   2.71
_cod_data_source_file            Sci-Rep-2016-6-35685-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        949.38(1)
_cod_original_formula_sum        'C D5.622 H0.378 N Pb I3'
_cod_database_code               1548453
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,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 0.50000 0.00000 0.00000 1.000 0.0087(17) . . . .
I1 I Uani 0.0155(2) 0.25000 -0.5537(2) 1.000 0.037(3) . . . .
I2 I Uani 0.31280(10) 0.01664(8) -0.31640(10) 1.000 0.025(2) . . . .
N N Uani -0.06050(10) 0.25000 0.02760(10) 1.000 0.064(3) . . . .
C C Uani 0.0832(2) 0.25000 -0.0662(2) 1.000 0.077(4) . . . .
D1 D Uani 0.0526(2) 0.25000 -0.1888(2) 0.937(2) 0.225(6) . . . .
H1 H Uani 0.0526(2) 0.25000 -0.1888(2) 0.063(2) 0.225(6) . . . .
H2 H Uani 0.1455(2) 0.17940(10) -0.0384(2) 0.063(2) 0.253(4) . . . .
D2 D Uani 0.1455(2) 0.17940(10) -0.0384(2) 0.937(2) 0.253(4) . . . .
H3 H Uani -0.1246(2) 0.31570(10) 0.0016(2) 0.063(2) 0.242(4) . . . .
D3 D Uani -0.1246(2) 0.31570(10) 0.0016(2) 0.937(2) 0.242(4) . . . .
D4 D Uani -0.0385(3) 0.25000 0.1448(2) 0.937(2) 0.215(6) . . . .
H4 H Uani -0.0385(3) 0.25000 0.1448(2) 0.063(2) 0.215(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 85.40(4) 2_555 . . yes
I2 Pb I2 88.60(2) . . 2_555 yes
I1 Pb I2 94.60(4) 3_554 . . yes
I2 Pb I2 180.00 . . 5_655 yes
I2 Pb I2 91.40(2) . . 6_554 yes
I1 Pb I2 88.23(4) 2_555 . 2_555 yes
I1 Pb I1 180.00 2_555 . 3_554 yes
I1 Pb I2 94.60(4) 2_555 . 5_655 yes
I1 Pb I2 91.77(4) 2_555 . 6_554 yes
I1 Pb I2 91.77(4) 3_554 . 2_555 yes
I2 Pb I2 91.40(2) 2_555 . 5_655 yes
I2 Pb I2 180.00 2_555 . 6_554 yes
I1 Pb I2 85.40(4) 3_554 . 5_655 yes
I1 Pb I2 88.23(4) 3_554 . 6_554 yes
I2 Pb I2 88.60(2) 5_655 . 6_554 yes
Pb I1 Pb 162.67(6) 2_554 . 3_454 yes
Pb I2 Pb 150.09(3) . . 2_554 yes
C N D3 110.41(11) . . . yes
C N D4 111.44(17) . . . yes
C N H3 110.41(11) . . . no
C N H4 111.44(17) . . . no
C N D3 110.41(11) . . 8_555 yes
D3 N D4 108.51(13) . . . yes
D3 N D3 107.44(15) . . 8_555 yes
D3 N D4 108.51(13) 8_555 . . yes
H3 N H4 108.51(13) . . . no
N C D1 107.97(16) . . . yes
N C D2 108.29(14) . . . yes
N C H1 107.97(16) . . . no
N C H2 108.29(14) . . . no
N C D2 108.29(14) . . 8_555 yes
D1 C D2 110.04(14) . . . yes
D1 C D2 110.04(14) . . 8_555 yes
D2 C D2 112.1(2) . . 8_555 yes
H1 C H2 110.04(14) . . . no
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 I2 3.1780(9) . . yes
Pb I1 3.1831(3) . 2_555 yes
Pb I2 3.1797(9) . 2_555 yes
Pb I1 3.1831(3) . 3_554 yes
Pb I2 3.1780(9) . 5_655 yes
Pb I2 3.1797(9) . 6_554 yes
N C 1.499(2) . . yes
N D3 1.0259(15) . . yes
N D4 1.022(2) . . yes
N H3 1.0259(15) . . no
N H4 1.022(2) . . no
N D3 1.0259(15) . 8_555 yes
C D1 1.084(2) . . yes
C D2 1.0713(17) . . yes
C H1 1.084(2) . . no
C H2 1.0713(17) . . no
C D2 1.0713(17) . 8_555 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N D3 I2 1.0259(15) 2.6965(17) 3.6253(11) 150.58(14) 3_454 yes
N D4 I1 1.022(2) 2.624(2) 3.6460(19) 179.5(2) 1_556 yes
