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_4518404
_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_sum            'C2 H2 I2 N O2 Pb'
_chemical_formula_weight         533.04
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      63.20
_cell_measurement_theta_min      7.81
_cell_volume                     527.00(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0509
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_diffrn_reflns_Laue_measured_fraction_max 0.898
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.204
_diffrn_reflns_theta_min         7.806
_exptl_absorpt_coefficient_mu    78.396
_exptl_crystal_density_diffrn    5.039
_exptl_crystal_description       block
_exptl_crystal_F_000             675
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.622
_refine_diff_density_min         -4.504
_refine_diff_density_rms         0.913
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         515
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+220.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                503
_reflns_number_total             515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c16402_si_001.cif
_cod_data_source_block           znz5655_0m_b_sq
_cod_depositor_comments
'Adding full bibliography for 4518400--4518404.cif.'
_cod_original_cell_volume        527.00(8)
_cod_database_code               4518404
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.047
_shelx_estimated_absorpt_t_max   0.047
_shelx_res_checksum              22085
_shelx_hkl_checksum              88938
_shelx_fab_checksum              91944