Is CH3NH3PbI3 Polar?
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.; The journal of physical chemistry letters 7 (2016) 2412–2419; doi:10.1021/acs.jpclett.6b00803

data_8000234
_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'
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_cell_angle_gamma                90
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_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)
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_cell_measurement_theta_min      3.2500
_cell_volume                     963.58(18)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
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_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
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_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
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_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
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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.
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_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/[\s^2^(Fo^2^)+(0.1518P)^2^]
 where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            jz6b00803_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               8000234
_shelxl_version_number           2013-2
_shelx_res_checksum              2125
_shelx_hkl_checksum              50450