#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/02/8000234.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_8000234
loop_
_publ_author_name
'G, Sharada'
'Mahale, Pratibha'
'Kore, Bhushan P.'
'Mukherjee, Somdutta'
'Pavan, Mysore S.'
'De, Chandan'
'Ghara, Somnath'
'Sundaresan, A.'
'Pandey, Anshu'
'Guru Row, Tayur N.'
'Sarma, D. D.'
_publ_section_title
;
 Is CH3NH3PbI3 Polar?
;
_journal_issue                   13
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2412
_journal_page_last               2419
_journal_paper_doi               10.1021/acs.jpclett.6b00803
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C H6 I3 N Pb'
_chemical_formula_weight         619.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8767(9)
_cell_length_b                   12.6400(14)
_cell_length_c                   8.5879(10)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4630
_cell_measurement_theta_min      3.2500
_cell_volume                     963.58(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         2.868
_exptl_absorpt_coefficient_mu    27.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.0966
_exptl_crystal_size_mid          0.0598
_exptl_crystal_size_min          0.0418
_refine_diff_density_max         5.688
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1518P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2186
_reflns_number_total             3304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz6b00803_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               8000234
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1A C -0.069(4) 0.7500 0.029(4) 0.028(7) Uani 1 2 d S T P
H1A1 H -0.0985 0.8216 0.0496 0.042 Uiso 0.5 1 calc R U P
H1A2 H -0.0583 0.7121 0.1248 0.042 Uiso 0.5 1 calc R U P
H1A3 H -0.1436 0.7163 -0.0349 0.042 Uiso 0.5 1 calc R U P
N1 N 0.084(4) 0.7500 -0.058(5) 0.051(9) Uani 1 2 d S T P
H1A H 0.1493 0.7096 -0.0072 0.077 Uiso 0.5 1 calc R U P
H1B H 0.1191 0.8158 -0.0639 0.077 Uiso 0.5 1 calc R U P
H1C H 0.0709 0.7246 -0.1541 0.077 Uiso 0.5 1 calc R U P
I1 I 0.18956(16) 0.48279(13) 0.1856(2) 0.0263(4) Uani 1 1 d . . .
I2 I 0.5147(2) 0.7500 0.0536(3) 0.0233(5) Uani 1 2 d S T P
Pb1 Pb 0.5000 0.5000 0.0000 0.0169(3) Uani 1 2 d S . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Pb1 I1 Pb1 150.92(6) 2_565 .
Pb1 I2 Pb1 162.78(9) . 3_655
I1 Pb1 I1 180.0 6_656 2_564
I1 Pb1 I1 91.611(16) 6_656 .
I1 Pb1 I1 88.389(16) 2_564 .
I1 Pb1 I1 88.389(16) 6_656 5_665
I1 Pb1 I1 91.611(16) 2_564 5_665
I1 Pb1 I1 180.0 . 5_665
I1 Pb1 I2 94.36(5) 6_656 5_665
I1 Pb1 I2 85.64(5) 2_564 5_665
I1 Pb1 I2 88.24(5) . 5_665
I1 Pb1 I2 91.76(5) 5_665 5_665
I1 Pb1 I2 85.64(5) 6_656 .
I1 Pb1 I2 94.36(5) 2_564 .
I1 Pb1 I2 91.76(5) . .
I1 Pb1 I2 88.24(5) 5_665 .
I2 Pb1 I2 180.0 5_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1 1.54(6) .
I1 Pb1 3.1890(16) 2_565
I1 Pb1 3.1908(15) .
I2 Pb1 3.1960(5) .
I2 Pb1 3.1960(5) 3_655
Pb1 I1 3.1889(16) 6_656
Pb1 I1 3.1889(16) 2_564
Pb1 I1 3.1908(15) 5_665
Pb1 I2 3.1960(5) 5_665
