Confinement Effects in Low-Dimensional Lead Iodide Perovskite Hybrids
Kamminga, Machteld E.; Fang, Hong-Hua; Filip, Marina R.; Giustino, Feliciano; Baas, Jacob; Blake, Graeme R.; Loi, Maria Antonietta; Palstra, Thomas T. M.; Chemistry of Materials 28 (2016) 4554–; doi:10.1021/acs.chemmater.6b00809

data_4002667
_publ_section_title
;
 Confinement Effects in Low-Dimensional Lead Iodide Perovskite Hybrids
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4554
_journal_paper_doi               10.1021/acs.chemmater.6b00809
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C14 H20 I4 N2 Pb'
_chemical_formula_weight         917.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1111(3)
_cell_length_b                   8.6338(3)
_cell_length_c                   28.4080(10)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      2.87
_cell_volume                     2234.67(13)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_number            30920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.868
_exptl_absorpt_coefficient_mu    13.069
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.1209
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+4.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2202
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PMAPbI4.cif
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_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.780
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_shelx_hkl_checksum              44643