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_4002668
_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            'C30 H48 I7 N3 Pb2'
_chemical_formula_weight         1753.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                73.823(6)
_cell_angle_beta                 85.570(5)
_cell_angle_gamma                88.010(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7068(10)
_cell_length_b                   15.9947(19)
_cell_length_c                   16.7613(19)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.52
_cell_volume                     2234.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            104962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.268
_exptl_absorpt_coefficient_mu    12.380
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_description       Bar
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.898
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.658
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0758
_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^)+(0.1272P)^2^+23.1240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7245
_reflns_number_total             9118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PBA3Pb2I7.cif
_cod_data_source_block           PBA3Pb3I7
_cod_database_code               4002668
_shelxl_version_number           2014/6
_shelx_res_checksum              22997