#------------------------------------------------------------------------------
#$Date: 2019-11-25 23:52:02 +0200 (Mon, 25 Nov 2019) $
#$Revision: 242098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132056.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_4132056
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
(H2NCHNH2)0.73(H3NCH2CH2NH3)0.27(Pb)0.811(I)2.892
_chemical_formula_sum            'C H0 I3 N2 Pb0.946'
_chemical_formula_weight         616.7
_chemical_name_common
'27% ethylenediamonium formamidinium 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                   6.3663(19)
_cell_length_b                   6.3663(19)
_cell_length_c                   6.3663(19)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.11
_cell_volume                     258.02(13)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.134
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2524
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         3.2
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             1.20
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    24.369
_exptl_absorpt_correction_T_max  0.5699
_exptl_absorpt_correction_T_min  0.0829
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.9691
_exptl_crystal_description       'Black octahedron'
_exptl_crystal_F_000             257
_exptl_crystal_size_max          0.6632
_exptl_crystal_size_mid          0.0482
_exptl_crystal_size_min          0.0330
_refine_diff_density_max         0.80
_refine_diff_density_min         -3.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.47
_refine_ls_goodness_of_fit_ref   4.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.0297
_refine_ls_shift/su_mean         0.0102
_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          0.1613
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                89
_reflns_number_total             102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b01034_si_008.cif
_cod_data_source_block           27%_EN_FAPbI3-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 N2 Pb0.946'
_cod_database_code               4132056
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
Pb Pb 0.5 0.5 0.5 Uani 0.0320(9) 1 0.95(3) d
I I 0.5 0.5 0 Uani 0.086(2) 3 1 d
C C 0 0 0 Uiso 0.12(9) 1 1 d
N N 0.12(2) 0 -0.12(2) Uiso 0.10(11) 12 0.1667 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
Pb Pb 0.0320(16) 0.0320(16) 0.0320(16) 0 0 0
I I 0.118(5) 0.118(5) 0.023(3) 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
12 11 30 0.0482
-10 -11 -30 0.0451
-4 30 7 0.0330
5 -30 -5 0.0362
30 3 1 0.6632
-30 -1 -1 0.6416
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
I Pb I . 1_556 180.0(5)
I Pb I . 5_555 90
I Pb I . 5_655 90
I Pb I . 9_555 90
I Pb I . 9_565 90
I Pb I 1_556 5_555 90
I Pb I 1_556 5_655 90
I Pb I 1_556 9_555 90
I Pb I 1_556 9_565 90
I Pb I 5_555 5_655 180.0(5)
I Pb I 5_555 9_555 90
I Pb I 5_555 9_565 90
I Pb I 5_655 9_555 90
I Pb I 5_655 9_565 90
I Pb I 9_555 9_565 180.0(5)
Pb I Pb 1_554 . 180.0(5)
Pb I N 1_554 5_655 90
Pb I N 1_554 6_665 90
Pb I N 1_554 7_565 90
Pb I N 1_554 8_555 90
Pb I N . 5_655 90
Pb I N . 6_665 90
Pb I N . 7_565 90
Pb I N . 8_555 90
N I N 5_655 6_665 90(4)
N I N 5_655 7_565 180.0(5)
N I N 5_655 8_555 90(4)
N I N 6_665 7_565 90(4)
N I N 6_665 8_555 180.0(5)
N I N 7_565 8_555 90(4)
N C N . 2_555 90(11)
N C N . 3_555 180.0(5)
N C N . 4_555 90(11)
N C N . 5_555 120(6)
N C N . 6_555 120(6)
N C N . 7_555 60(6)
N C N . 8_555 60(6)
N C N . 9_555 120(6)
N C N . 10_555 60(6)
N C N . 11_555 60(6)
N C N . 12_555 120(6)
N C N 2_555 3_555 90(11)
N C N 2_555 4_555 180.0(5)
N C N 2_555 5_555 60(6)
N C N 2_555 6_555 60(6)
N C N 2_555 7_555 120(6)
N C N 2_555 8_555 120(6)
N C N 2_555 9_555 120(6)
N C N 2_555 10_555 60(6)
N C N 2_555 11_555 60(6)
N C N 2_555 12_555 120(6)
N C N 3_555 4_555 90(11)
N C N 3_555 5_555 60(6)
N C N 3_555 6_555 60(6)
N C N 3_555 7_555 120(6)
N C N 3_555 8_555 120(6)
N C N 3_555 9_555 60(6)
N C N 3_555 10_555 120(6)
N C N 3_555 11_555 120(6)
N C N 3_555 12_555 60(6)
N C N 4_555 5_555 120(6)
N C N 4_555 6_555 120(6)
N C N 4_555 7_555 60(6)
N C N 4_555 8_555 60(6)
N C N 4_555 9_555 60(6)
N C N 4_555 10_555 120(6)
N C N 4_555 11_555 120(6)
N C N 4_555 12_555 60(6)
N C N 5_555 6_555 90(11)
N C N 5_555 7_555 180.0(5)
N C N 5_555 8_555 90(11)
N C N 5_555 9_555 120(6)
N C N 5_555 10_555 120(6)
N C N 5_555 11_555 60(6)
N C N 5_555 12_555 60(6)
N C N 6_555 7_555 90(11)
N C N 6_555 8_555 180.0(5)
N C N 6_555 9_555 60(6)
N C N 6_555 10_555 60(6)
N C N 6_555 11_555 120(6)
N C N 6_555 12_555 120(6)
N C N 7_555 8_555 90(11)
N C N 7_555 9_555 60(6)
N C N 7_555 10_555 60(6)
N C N 7_555 11_555 120(6)
N C N 7_555 12_555 120(6)
N C N 8_555 9_555 120(6)
N C N 8_555 10_555 120(6)
N C N 8_555 11_555 60(6)
N C N 8_555 12_555 60(6)
N C N 9_555 10_555 90(11)
N C N 9_555 11_555 180.0(5)
N C N 9_555 12_555 90(11)
N C N 10_555 11_555 90(11)
N C N 10_555 12_555 180.0(5)
N C N 11_555 12_555 90(11)
I N C 9_554 . 180.0(5)
I N N 9_554 7_555 120(10)
I N N 9_554 8_555 120(10)
I N N 9_554 10_555 120(10)
I N N 9_554 11_555 120(10)
C N N . 7_555 60(10)
C N N . 8_555 60(10)
C N N . 10_555 60(10)
C N N . 11_555 60(10)
N N N 7_555 8_555 90(13)
N N N 7_555 10_555 60(11)
N N N 7_555 11_555 120(16)
N N N 8_555 10_555 120(16)
N N N 8_555 11_555 60(11)
N N N 10_555 11_555 90(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb I . 3.1832(19)
Pb I 1_556 3.1832(19)
Pb I 5_555 3.1832(19)
Pb I 5_655 3.1832(19)
Pb I 9_555 3.1832(19)
Pb I 9_565 3.1832(19)
I N 5_655 3.39(15)
I N 6_665 3.39(15)
I N 7_565 3.39(15)
I N 8_555 3.39(15)
C N . 1.11(15)
C N 2_555 1.11(15)
C N 3_555 1.11(15)
C N 4_555 1.11(15)
C N 5_555 1.11(15)
C N 6_555 1.11(15)
C N 7_555 1.11(15)
C N 8_555 1.11(15)
C N 9_555 1.11(15)
C N 10_555 1.11(15)
C N 11_555 1.11(15)
C N 12_555 1.11(15)
N N 7_555 1.11(15)
N N 8_555 1.11(15)
N N 10_555 1.11(15)
N N 11_555 1.11(15)
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 10207.30 7106.68 94.78 o
0 1 1 1073.84 1131.96 46.19 o
1 1 1 4438.61 5222.19 68.39 o
0 0 2 33356.20 25027.00 111.58 o
0 1 2 8673.40 9208.94 39.59 o
1 1 2 1251.56 1409.40 31.19 o
0 2 2 20596.60 16497.40 60.59 o
1 2 2 6880.50 7489.10 40.19 o
2 2 2 13818.10 14368.40 71.38 o
0 0 3 3953.46 5384.45 87.28 o
0 1 3 329.87 346.13 24.89 o
1 1 3 670.66 1009.58 26.69 o
0 2 3 3397.01 3770.50 29.69 o
1 2 3 571.62 662.86 19.80 o
2 2 3 2766.02 3338.89 32.39 o
0 3 3 257.84 261.54 35.39 o
1 3 3 90.87 109.78 26.99 o
2 3 3 419.21 412.11 35.09 o
3 3 3 20.64 48.29 46.19 <
0 0 4 10173.00 12126.70 73.78 o
0 1 4 4726.90 5454.94 35.69 o
1 1 4 1657.61 2155.34 26.99 o
0 2 4 7132.26 8139.96 35.09 o
1 2 4 3578.83 4103.72 21.60 o
2 2 4 5148.27 5690.69 35.99 o
0 3 4 2103.11 2222.83 29.39 o
1 3 4 896.10 955.90 20.40 o
2 3 4 1635.57 1711.43 24.59 o
3 3 4 580.52 628.67 28.79 o
0 4 4 2822.70 2674.53 43.19 o
1 4 4 1739.57 1805.32 31.19 o
2 4 4 2117.81 1952.58 35.39 o
3 4 4 880.33 842.82 29.39 o
4 4 4 943.90 682.05 51.29 o
0 0 5 610.25 700.35 50.99 o
0 1 5 117.35 141.57 26.99 o
1 1 5 31.15 62.99 25.49 o
0 2 5 623.22 668.56 28.19 o
1 2 5 194.72 201.26 19.50 o
2 2 5 586.93 570.18 31.49 o
0 3 5 148.33 135.27 32.69 o
1 3 5 29.91 40.19 21.00 <
2 3 5 199.65 195.26 21.60 o
3 3 5 64.41 76.78 31.49 o
0 4 5 529.54 486.80 35.69 o
1 4 5 309.07 311.03 22.80 o
2 4 5 452.60 407.31 25.19 o
3 4 5 241.91 216.25 24.29 o
4 4 5 293.68 259.74 35.69 o
0 5 5 128.38 128.37 55.49 o
1 5 5 75.93 94.18 36.29 o
2 5 5 140.14 110.08 40.49 o
3 5 5 85.80 75.28 35.99 o
4 5 5 132.22 138.57 40.49 o
5 5 5 71.79 74.68 74.68 <
0 0 6 2803.37 3093.84 58.79 o
0 1 6 1846.86 1855.10 30.29 o
1 1 6 1247.43 1306.52 52.19 o
0 2 6 2010.55 1946.88 30.29 o
1 2 6 1394.74 1410.30 21.90 o
2 2 6 1473.89 1450.79 32.69 o
0 3 6 951.83 868.32 32.99 o
1 3 6 675.08 679.96 24.59 o
2 3 6 735.58 655.96 25.49 o
3 3 6 405.58 354.52 38.09 o
0 4 6 839.66 701.85 35.39 o
1 4 6 649.12 610.67 26.99 o
2 4 6 641.67 551.58 29.69 o
3 4 6 370.48 308.03 25.49 o
4 4 6 306.99 230.65 38.99 o
0 5 6 300.53 254.35 47.09 o
1 5 6 240.81 198.86 30.59 o
2 5 6 247.07 198.86 30.59 o
3 5 6 164.71 143.07 28.49 o
0 6 6 263.68 190.76 66.59 o
1 6 6 225.63 206.36 57.59 o
2 6 6 208.44 207.56 75.58 o
0 0 7 56.55 72.88 64.79 <
0 1 7 31.99 42.59 32.39 <
1 1 7 13.10 26.99 32.39 <
0 2 7 79.59 87.28 37.19 o
1 2 7 50.71 75.28 24.59 o
2 2 7 93.90 111.58 36.89 o
0 3 7 54.55 57.29 36.29 <
1 3 7 36.03 36.89 26.09 <
2 3 7 66.45 61.49 29.39 o
3 3 7 51.56 71.38 44.39 <
0 4 7 105.27 79.78 41.69 <
1 4 7 83.34 88.18 29.39 o
2 4 7 101.08 96.28 30.59 o
3 4 7 75.98 64.49 29.69 o
0 5 7 61.68 54.59 61.19 <
1 5 7 52.58 45.29 37.49 <
0 0 8 737.10 677.26 85.78 o
0 1 8 606.61 490.99 38.99 o
1 1 8 521.70 438.51 40.79 o
0 2 8 536.57 441.51 38.99 o
1 2 8 453.12 362.62 29.09 o
2 2 8 397.77 302.04 45.89 o
0 3 8 331.47 268.44 46.49 o
1 3 8 287.02 227.05 32.39 o
2 3 8 254.05 32.69 207.56 <