Unravelling the Behavior of Dion‒Jacobson Layered Hybrid Perovskites in Humid Environments
Dučinskas, Algirdas; Kim, Gee Yeong; Moia, Davide; Senocrate, Alessandro; Wang, Ya-Ru; Hope, Michael A.; Mishra, Aditya; Kubicki, Dominik J.; Siczek, Miłosz; Bury, Wojciech; Schneeberger, Thomas; Emsley, Lyndon; Milić, Jovana V.; Maier, Joachim; Grätzel, Michael; ACS Energy Letters  (2020) 337–344; doi:10.1021/acsenergylett.0c02344

data_4518386
_publ_section_title
;
 Unravelling the Behavior of Dion--Jacobson Layered Hybrid Perovskites in
 Humid Environments
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              337
_journal_page_last               344
_journal_paper_doi               10.1021/acsenergylett.0c02344
_journal_year                    2020
_chemical_formula_moiety         'C8 H14  N2, Pb2 I6, 2(H2 O)'
_chemical_formula_sum            'C8 H18 I6 N2 O2 Pb2'
_chemical_formula_weight         1350.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.559(3)
_cell_length_b                   18.958(5)
_cell_length_c                   13.781(3)
_cell_measurement_reflns_used    14903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.24
_cell_measurement_theta_min      1.83
_cell_volume                     1176.6(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS(Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    22.163
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.811
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+1.6977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3258
_reflns_number_total             3381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz0c02344_si_003.cif
_cod_data_source_block           pbia
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518386
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              70006
_shelx_hkl_checksum              8739