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_4518387
_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, 2(I)'
_chemical_formula_sum            'C8 H14 I2 N2'
_chemical_formula_weight         392.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                102.06(3)
_cell_angle_beta                 101.10(3)
_cell_angle_gamma                95.60(3)
_cell_formula_units_Z            1
_cell_length_a                   4.534(4)
_cell_length_b                   6.307(6)
_cell_length_c                   10.575(9)
_cell_measurement_reflns_used    1435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.16
_cell_measurement_theta_min      3.47
_cell_volume                     287.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection
'CrysAlis CCD 1.171.13(Oxford Diffraction ,2003)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KM4 diffractometer with Sappire CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    5.432
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.829
_refine_diff_density_min         -3.062
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1050
_reflns_number_total             1114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz0c02344_si_002.cif
_cod_data_source_block           PDMAI2
_cod_database_code               4518387
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.180
_shelx_estimated_absorpt_t_max   0.344
_shelx_res_checksum              22288
_shelx_hkl_checksum              36623