CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions
Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre; Acta Crystallographica Section B 72 (2016) 716–722; doi:10.1107/S2052520616010428

data_2107955
_publ_section_title
;
 CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at
 ambient conditions
;
_journal_coeditor_code           DK5045
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              716
_journal_page_last               722
_journal_paper_doi               10.1107/S2052520616010428
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'I2.982 Pb, 0.925(C H6 N), 0.088(O)'
_chemical_formula_sum            'C0.925 H5.55 I2.982 N0.925 O0.088 Pb'
_chemical_formula_weight         616.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8829(3)
_cell_length_b                   8.8829(3)
_cell_length_c                   12.7008(4)
_cell_measurement_reflns_used    17735
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.58
_cell_measurement_theta_min      2.7
_cell_volume                     1002.17(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352
;
_computing_structure_solution
;
Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
' dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68362
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17735
_diffrn_reflns_theta_full        30.96
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    23.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.085
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1032.8
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.0020
_exptl_crystal_size_min          0.0015
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.88
_refine_ls_abs_structure_details
'  1031 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_coef       19E1(5)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    14
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.0494
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1704
_reflns_number_total             4191
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5045sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2107954--2107955.cif.'
_cod_original_cell_volume        1002.17(7)
_cod_original_formula_sum        'C0.925 H5.55 I2.982 N0.925 O0.088 Pb1'
_cod_database_code               2107955
_cod_database_fobs_code          2107955