#------------------------------------------------------------------------------
#$Date: 2019-11-25 23:51:33 +0200 (Mon, 25 Nov 2019) $
#$Revision: 242097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132055.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_4132055
loop_
_publ_author_name
'Spanopoulos, Ioannis'
'Ke, Weijun'
'Stoumpos, Constantinos C.'
'Schueller, Emily C.'
'Kontsevoi, Oleg Y.'
'Seshadri, Ram'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide
 Perovskites.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5728
_journal_page_last               5742
_journal_paper_doi               10.1021/jacs.8b01034
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         (CH3NH3)0.71(H3NCH2CH2NH3)0.29(Pb)0.797(I)2.884
_chemical_formula_sum            'C H0 I3 N Pb0.854'
_chemical_formula_weight         583.7
_chemical_name_common
'29% ethylenediamonium methylamonium lead iodide'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.3338(18)
_cell_length_b                   6.3338(18)
_cell_length_c                   6.3338(18)
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      3.10
_cell_volume                     254.09(13)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.22
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    23.221
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.8144
_exptl_crystal_description       'black octahedron'
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.0097
_exptl_crystal_size_mid          0.0071
_exptl_crystal_size_min          0.0063
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.89
_refine_ls_goodness_of_fit_ref   2.80
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     7
_refine_ls_number_reflns         71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0249
_refine_ls_shift/su_mean         0.0122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                67
_reflns_number_total             71
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b01034_si_011.cif
_cod_data_source_block           29%_EN_MAPbI3-centro
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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_sg_symbol_Hall     '-P 4;2;3'
_cod_original_formula_sum        'C1 H0 I3 N1 Pb0.854'
_cod_database_code               4132055
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Pb1 Pb 0.5 0.5 0.5 Uani 0.0486(7) 1 0.854(15) d
I1 I 0 0.5 0.5 Uani 0.141(2) 3 1 d
C1 C 0 0 0 Uiso 0.13(4) 1 1 d
N N 0.16746(11) 0.16746(11) 0 Uiso 0.13(4) 12 0.0833 d
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
Pb1 Pb 0.0486(12) 0.0486(12) 0.0486(12) 0 0 0
I1 I 0.038(2) 0.192(4) 0.192(4) 0 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 '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'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 2 30 0.0073
2 8 -30 0.0067
1 30 -9 0.0097
4 -30 2 0.0089
30 -1 -3 0.0071
-30 2 3 0.0063
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
I1 Pb1 I1 . 1_655 180.0(5)
I1 Pb1 I1 . 5_555 90
I1 Pb1 I1 . 5_565 90
I1 Pb1 I1 . 9_555 90
I1 Pb1 I1 . 9_556 90
I1 Pb1 I1 1_655 5_555 90
I1 Pb1 I1 1_655 5_565 90
I1 Pb1 I1 1_655 9_555 90
I1 Pb1 I1 1_655 9_556 90
I1 Pb1 I1 5_555 5_565 180.0(5)
I1 Pb1 I1 5_555 9_555 90
I1 Pb1 I1 5_555 9_556 90
I1 Pb1 I1 5_565 9_555 90
I1 Pb1 I1 5_565 9_556 90
I1 Pb1 I1 9_555 9_556 180.0(5)
Pb1 I1 Pb1 1_455 . 180.0(5)
Pb1 I1 N 1_455 5_555 90
Pb1 I1 N 1_455 6_566 90
Pb1 I1 N 1_455 7_565 90
Pb1 I1 N 1_455 8_556 90
Pb1 I1 N . 5_555 90
Pb1 I1 N . 6_566 90
Pb1 I1 N . 7_565 90
Pb1 I1 N . 8_556 90
N I1 N 5_555 6_566 180.0(5)
N I1 N 5_555 7_565 90.00(3)
N I1 N 5_555 8_556 90.00(3)
N I1 N 6_566 7_565 90.00(3)
N I1 N 6_566 8_556 90.00(3)
N I1 N 7_565 8_556 180.0(5)
N C1 N . 2_555 180.0(5)
N C1 N . 3_555 90.00(4)
N C1 N . 4_555 90.00(4)
N C1 N . 5_555 60.00(2)
N C1 N . 6_555 120.00(2)
N C1 N . 7_555 120.00(2)
N C1 N . 8_555 60.00(2)
N C1 N . 9_555 60.00(2)
N C1 N . 10_555 120.00(2)
N C1 N . 11_555 60.00(2)
N C1 N . 12_555 120.00(2)
N C1 N 2_555 3_555 90.00(4)
N C1 N 2_555 4_555 90.00(4)
N C1 N 2_555 5_555 120.00(2)
N C1 N 2_555 6_555 60.00(2)
N C1 N 2_555 7_555 60.00(2)
N C1 N 2_555 8_555 120.00(2)
N C1 N 2_555 9_555 120.00(2)
N C1 N 2_555 10_555 60.00(2)
N C1 N 2_555 11_555 120.00(2)
N C1 N 2_555 12_555 60.00(2)
N C1 N 3_555 4_555 180.0(5)
N C1 N 3_555 5_555 60.00(2)
N C1 N 3_555 6_555 120.00(2)
N C1 N 3_555 7_555 120.00(2)
N C1 N 3_555 8_555 60.00(2)
N C1 N 3_555 9_555 120.00(2)
N C1 N 3_555 10_555 60.00(2)
N C1 N 3_555 11_555 120.00(2)
N C1 N 3_555 12_555 60.00(2)
N C1 N 4_555 5_555 120.00(2)
N C1 N 4_555 6_555 60.00(2)
N C1 N 4_555 7_555 60.00(2)
N C1 N 4_555 8_555 120.00(2)
N C1 N 4_555 9_555 60.00(2)
N C1 N 4_555 10_555 120.00(2)
N C1 N 4_555 11_555 60.00(2)
N C1 N 4_555 12_555 120.00(2)
N C1 N 5_555 6_555 180.0(5)
N C1 N 5_555 7_555 90.00(4)
N C1 N 5_555 8_555 90.00(4)
N C1 N 5_555 9_555 60.00(2)
N C1 N 5_555 10_555 120.00(2)
N C1 N 5_555 11_555 120.00(2)
N C1 N 5_555 12_555 60.00(2)
N C1 N 6_555 7_555 90.00(4)
N C1 N 6_555 8_555 90.00(4)
N C1 N 6_555 9_555 120.00(2)
N C1 N 6_555 10_555 60.00(2)
N C1 N 6_555 11_555 60.00(2)
N C1 N 6_555 12_555 120.00(2)
N C1 N 7_555 8_555 180.0(5)
N C1 N 7_555 9_555 60.00(2)
N C1 N 7_555 10_555 120.00(2)
N C1 N 7_555 11_555 120.00(2)
N C1 N 7_555 12_555 60.00(2)
N C1 N 8_555 9_555 120.00(2)
N C1 N 8_555 10_555 60.00(2)
N C1 N 8_555 11_555 60.00(2)
N C1 N 8_555 12_555 120.00(2)
N C1 N 9_555 10_555 180.0(5)
N C1 N 9_555 11_555 90.00(4)
N C1 N 9_555 12_555 90.00(4)
N C1 N 10_555 11_555 90.00(4)
N C1 N 10_555 12_555 90.00(4)
N C1 N 11_555 12_555 180.0(5)
I1 N C1 9_555 . 180.0(5)
I1 N N 9_555 5_555 120.00(4)
I1 N N 9_555 8_555 120.00(4)
I1 N N 9_555 9_555 120.00(4)
I1 N N 9_555 11_555 120.00(4)
C1 N N . 5_555 60.00(4)
C1 N N . 8_555 60.00(4)
C1 N N . 9_555 60.00(4)
C1 N N . 11_555 60.00(4)
N N N 5_555 8_555 90.00(5)
N N N 5_555 9_555 60.00(4)
N N N 5_555 11_555 120.00(6)
N N N 8_555 9_555 120.00(6)
N N N 8_555 11_555 60.00(4)
N N N 9_555 11_555 90.00(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb1 I1 . 3.1669(18)
Pb1 I1 1_655 3.1669(18)
Pb1 I1 5_555 3.1669(18)
Pb1 I1 5_565 3.1669(18)
Pb1 I1 9_555 3.1669(18)
Pb1 I1 9_556 3.1669(18)
I1 N 5_555 2.9787(14)
I1 N 6_566 2.9787(14)
I1 N 7_565 2.9787(14)
I1 N 8_556 2.9787(14)
C1 N . 1.5000(9)
C1 N 2_555 1.5000(9)
C1 N 3_555 1.5000(9)
C1 N 4_555 1.5000(9)
C1 N 5_555 1.5000(9)
C1 N 6_555 1.5000(9)
C1 N 7_555 1.5000(9)
C1 N 8_555 1.5000(9)
C1 N 9_555 1.5000(9)
C1 N 10_555 1.5000(9)
C1 N 11_555 1.5000(9)
C1 N 12_555 1.5000(9)
N N 5_555 1.5000(9)
N N 8_555 1.5000(9)
N N 9_555 1.5000(9)
N N 11_555 1.5000(9)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 0 1 9294.40 6935.85 111.71 o
0 1 1 456.22 597.67 22.52 o
1 1 1 3701.63 4063.67 48.60 o
0 0 2 25734.00 27368.30 141.64 o
0 1 2 7062.06 7133.20 34.67 o
1 1 2 1083.27 1144.07 16.59 o
0 2 2 13809.30 14045.90 64.00 o
1 2 2 4895.95 5098.11 26.08 o
2 2 2 8095.29 7744.79 52.45 o
0 0 3 1894.61 2103.25 39.11 o
0 1 3 163.91 173.64 12.45 o
1 1 3 294.75 304.61 12.74 o
0 2 3 1697.16 1528.10 16.89 o
1 2 3 439.01 471.14 9.19 o
2 2 3 1334.00 1359.49 16.59 o
0 3 3 185.06 140.75 16.89 o
1 3 3 16.18 32.30 10.67 o
2 3 3 315.59 290.39 12.45 o
3 3 3 69.64 129.19 24.00 o
0 0 4 5849.31 6428.56 58.08 o
0 1 4 3003.44 3254.14 22.82 o
1 1 4 1568.31 1491.95 18.08 o
0 2 4 3456.46 3630.75 22.22 o
1 2 4 1972.09 2174.07 13.04 o
2 2 4 2150.10 1997.76 17.48 o
0 3 4 1000.97 879.46 14.82 o
1 3 4 629.38 665.82 10.07 o
2 3 4 709.42 715.30 10.37 o
3 3 4 329.71 350.84 13.63 o
0 4 4 960.95 988.21 31.71 o
1 4 4 686.21 742.86 16.30 o
2 4 4 639.12 585.52 15.11 o
3 4 4 301.73 308.76 15.41 o
4 4 4 222.57 181.64 25.19 o
0 0 5 109.85 182.83 27.26 o
0 1 5 48.69 51.26 11.85 o
1 1 5 11.55 14.52 13.93 <
0 2 5 173.03 208.01 13.93 o
1 2 5 103.60 118.82 9.48 o
2 2 5 192.13 208.31 14.82 o
0 3 5 96.84 73.49 13.04 o
1 3 5 60.06 59.56 9.48 o
2 3 5 118.50 112.60 9.78 o
3 3 5 81.21 94.23 14.52 o
0 4 5 181.35 177.49 14.52 o
1 4 5 151.25 152.90 10.37 o
2 4 5 152.50 147.27 10.96 o
3 4 5 103.79 99.27 10.96 o
4 4 5 84.06 81.19 16.00 o
0 5 5 74.85 61.04 22.52 o
1 5 5 63.68 56.30 15.70 o
2 5 5 68.90 60.74 18.67 o
0 0 6 1166.70 1253.41 37.63 o
0 1 6 871.32 911.47 17.19 o
1 1 6 709.65 640.04 16.00 o
0 2 6 705.04 755.31 17.19 o
1 2 6 555.12 554.70 12.15 o
2 2 6 446.93 440.62 16.59 o
0 3 6 341.14 305.80 16.59 o
1 3 6 287.55 255.72 10.96 o
2 3 6 233.44 216.31 11.85 o
3 3 6 138.77 135.12 16.89 o
0 4 6 206.00 217.79 16.59 o
1 4 6 174.96 178.38 11.85 o
2 4 6 143.30 143.42 12.45 o
0 0 7 6.08 16.59 33.48 <
0 1 7 7.10 18.96 16.59 <
1 1 7 6.80 14.82 15.70 <
0 2 7 16.50 40.00 16.00 o
1 2 7 17.10 30.22 11.56 o
2 2 7 24.89 41.78 17.48 o
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_target
_restr_distance_target_weight_param
C1 N 1.5 0.001