Two-dimensional lead-free iodide-based hybrid double perovskites: crystal growth, thin-film preparation and photocurrent responses
Bi, Le-Yu; Hu, Yue-Qiao; Li, Mu-Qing; Hu, Tian-Li; Zhang, Hao-Lan; Yin, Xing-Tian; Que, Wen-Xiu; Lassoued, Mohamed Saber; Zheng, Yan-Zhen; Journal of Materials Chemistry A 7 (2019) 19662–; doi:10.1039/C9TA04325J

data_7237671
_publ_section_title
;
 Two-dimensional lead-free iodide-based hybrid double perovskites: crystal
 growth, thin-film preparation and photocurrent responses
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19662
_journal_paper_doi               10.1039/C9TA04325J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'Ag Bi I8, 2(C6 H16 N2), H2 O'
_chemical_formula_sum            'C12 H34 Ag Bi I8 N4 O'
_chemical_formula_weight         1582.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-03-01 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.488(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.556(6)
_cell_length_b                   19.504(15)
_cell_length_c                   19.181(14)
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.454
_cell_measurement_theta_min      2.342
_cell_volume                     3195(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29824
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_min         1.490
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    13.856
_exptl_absorpt_correction_T_max  0.4401
_exptl_absorpt_correction_T_min  0.2902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.0891 before and 0.0463 after correction. 
The Ratio of minimum to maximum transmission is 0.6594. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         7.327
_refine_diff_density_min         -3.647
_refine_diff_density_rms         0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0982
_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^)+(0.1390P)^2^+184.5290P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4033
_reflns_number_total             6327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta04325j2.cif
_cod_data_source_block           mo_bly_190226_cdaag_0m_pl
_cod_database_code               7237671
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.330
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 HJ-H1A
 1.72 with sigma of 0.02
 H1A-HJ
 1.9 with sigma of 0.02
 H1B_$1-HU_$2
 1.77 with sigma of 0.02
 HU_$2-H1B_$1
 1.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C7(HH), C10(HI), C1(HZ), C4(H2AA)
4.c Secondary CH2 refined with riding coordinates:
 C11(HF,HG), C9(HM,HN), C2(HO,HP), C12(HQ,HR), C5(HV,HW), C8(HX,HY), C3(H0AA,
 H1AA), C6(H3AA,H4AA)
4.d Idealised Me refined as rotating group:
 N3(H,HA,HB), N2(HC,HD,HE), N4(HJ,HK,HL), N1(HS,HT,HU)
;
_shelx_res_checksum              35807
_olex2_submission_special_instructions 'No special instructions were received'