Low-Dimensional Hybrid Lead Iodide Perovskites Single Crystals via Bifunctional Amino Acid Cross-Linkage: Structural Diversity and Properties Controllability.
Xie, Guanying; Wang, Lei; Li, Peizhou; Song, Shuang; Yao, Changlin; Wang, Shanpeng; Liu, Yang; Wang, Zhen; Wang, Xinyuan; Tao, Xutang; ACS applied materials & interfaces 13 (2021) 3325–3335; doi:10.1021/acsami.0c16402

data_4518401
_publ_section_title
;
 Low-Dimensional Hybrid Lead Iodide Perovskites Single Crystals via
 Bifunctional Amino Acid Cross-Linkage: Structural Diversity and
 Properties Controllability.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              3325
_journal_page_last               3335
_journal_paper_doi               10.1021/acsami.0c16402
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'I4 Pb, 2(C4 H10 N O2)'
_chemical_formula_sum            'C8 H20 I4 N2 O4 Pb'
_chemical_formula_weight         923.06
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9064(4)
_cell_length_b                   9.2796(5)
_cell_length_c                   24.3480(8)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.83
_cell_volume                     2012.31(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25248
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    14.529
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.365
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.160
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.00366(13)
_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   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                1937
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c16402_si_002.cif
_cod_data_source_block           mo_xgy20200624_0mx_a
_cod_depositor_comments
'Adding full bibliography for 4518400--4518404.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4518401