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_4518400
_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         '2(C8 H18 N O2), 0.5(I8 Pb2)'
_chemical_formula_sum            'C16 H36 I4 N2 O4 Pb'
_chemical_formula_weight         1035.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9727(6)
_cell_length_b                   8.3992(2)
_cell_length_c                   9.0365(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    189(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.66
_cell_volume                     1429.74(6)
_computing_cell_refinement       c10
_computing_data_reduction        c10
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      189.19
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.199
_diffrn_reflns_theta_min         2.655
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.239
_exptl_absorpt_correction_T_max  0.0548
_exptl_absorpt_correction_T_min  0.0182
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1339 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.3321.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+2.1812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4550
_reflns_number_total             5432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c16402_si_004.cif
_cod_data_source_block           xgy20190524c8_2_0ma_a
_cod_depositor_comments
'Adding full bibliography for 4518400--4518404.cif.'
_cod_database_code               4518400
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.709
_shelx_estimated_absorpt_t_min   0.305
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C3-C4
 1.54 with sigma of 0.02
 C4-C5 = C5-C6 = C6-C7
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
3. Rigid bond restraints
 O1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B)
4.b Me refined with riding coordinates:
 N1(H1A,H1B,H1C)
4.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              71283
_shelx_hkl_checksum              92127
_olex2_submission_special_instructions 'No special instructions were received'