Reversing Organic-Inorganic Hybrid Perovskite Degradation in Water via pH and Hydrogen Bonds.
Wang, Ryan Taoran; Xu, Alex Fan; Chen, Jason Yuanzhe; Yang, Lory Wenjuan; Xu, Gu; Jarvis, Victoria; Britten, James F.; The journal of physical chemistry letters 10 (2019) 7245–7250; doi:10.1021/acs.jpclett.9b02972

data_8000325
_publ_section_title
;
 Reversing Organic-Inorganic Hybrid Perovskite Degradation in Water via pH
 and Hydrogen Bonds.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7245
_journal_page_last               7250
_journal_paper_doi               10.1021/acs.jpclett.9b02972
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'I, 0.13(C8 H48 N8)'
_chemical_formula_sum            'C H6 I N'
_chemical_formula_weight         158.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.124(3)
_cell_length_b                   5.124(3)
_cell_length_c                   9.039(5)
_cell_measurement_reflns_used    916
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.25
_cell_volume                     237.3(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         2.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  0.3340
_exptl_absorpt_correction_T_min  0.0926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0759 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.2772. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.088
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.454
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                234
_reflns_number_total             255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02972_si_002.cif
_cod_data_source_block           tabeart_0m
_cod_depositor_comments          'Adding full bibliography for 8000325.cif.'
_cod_original_cell_volume        237.3(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               8000325
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.597
_shelx_estimated_absorpt_t_min   0.253
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00C(0.125) H00B(0.125) H00A(0.125) H1B(0.125) H1A(0.125) H1C(0.125)
3.a Idealised Me refined as rotating group:
 N002(H00C,H00B,H00A), C1(H1B,H1A,H1C)
;
_shelx_res_checksum              87311
_shelx_hkl_checksum              10201
_olex2_submission_special_instructions 'No special instructions were received'