Halide exchange in (ClEA)<sub>2</sub>PbI<sub>4</sub> and its effect on the structural and electronic properties of perovskite layers.
Yang, Linfei; Gan, Xiaoyan; Zhao, Gang; Huang, Qiang; Liao, Jianhua; Wang, Changsheng; Liu, Hanxing; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4259–4268; doi:10.1039/d5dt03099d

data_7720321
_publ_section_title
;
 Halide exchange in (ClEA)<sub>2</sub>PbI<sub>4</sub> and its effect on
 the structural and electronic properties of perovskite layers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4259
_journal_page_last               4268
_journal_paper_doi               10.1039/d5dt03099d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C4 H14 Cl2 I4 N2 Pb1'
_chemical_formula_sum            'C4 H14 Cl2 I4 N2 Pb'
_chemical_formula_weight         875.86
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_audit_creation_date             2004-05-11T19:11:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4703(13)
_cell_length_b                   12.8390(7)
_cell_length_c                   20.797(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1727.7(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36218
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    17.196
_exptl_absorpt_correction_T_max  0.3077
_exptl_absorpt_correction_T_min  0.0433
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.115
_refine_ls_extinction_coef       0.00106(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+4.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2027
_reflns_number_total             2561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt03099d1.cif
_cod_data_source_block           4001296
_cod_depositor_comments          'Adding full bibliography for 7720321.cif.'
_cod_database_code               7720321