Transition from Dion-Jacobson hybrid layered double perovskites to 1D perovskites for ultraviolet to visible photodetection.
Mandal, Arnab; Gupta, Shresth; Dutta, Supriti; Pati, Swapan K.; Bhattacharyya, Sayan; Chemical science 14 (2023) 9770–9779; doi:10.1039/d3sc01919e

data_1569711
_publ_section_title
;
 Transition from Dion-Jacobson hybrid layered double perovskites to 1D
 perovskites for ultraviolet to visible photodetection.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              9770
_journal_page_last               9779
_journal_paper_doi               10.1039/d3sc01919e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Ag Bi Br8, 2(C4 H14 N2)'
_chemical_formula_sum            'C8 H28 Ag Bi Br8 N4'
_chemical_formula_weight         1136.47
_chemical_name_systematic        BDA2AgBiBr8
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.157(2)
_cell_angle_beta                 92.086(2)
_cell_angle_gamma                90.386(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1078(2)
_cell_length_b                   8.2497(2)
_cell_length_c                   9.6870(2)
_cell_measurement_reflns_used    13559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0310
_cell_measurement_theta_min      2.1500
_cell_volume                     635.20(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -47.00   2.00   0.50    1.00    --  -12.09  99.00-128.00   98
  2  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 125.00   92
  3  \w    -23.00  48.00   0.50    1.00    --   12.09 -99.00 125.00  142
  4  \w    -80.00   5.00   0.50    1.00    --  -12.09 -38.00 -60.00  170
  5  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 -60.00   92
  6  \w    -80.00   5.00   0.50    1.00    --  -12.09 -38.00-150.00  170
  7  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00  60.00   92
  8  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00   0.00   92
  9  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00-150.00   92
 10  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 120.00   92
 11  \w    -10.00  80.00   0.50    1.00    --   12.09  57.00  90.00  180
 12  \w     12.00  62.00   0.50    1.00    --   12.09-125.00   0.00  100
 13  \w     12.00  62.00   0.50    1.00    --   12.09-125.00-150.00  100
 14  \w    -16.00  82.00   0.50    1.00    --   12.09  77.00  30.00  196
 15  \w    -62.00   5.00   0.50    1.00    --   12.09 -19.00 -90.00  134
 16  \w    -62.00   5.00   0.50    1.00    --   12.09 -19.00-150.00  134
 17  \w    -55.00  22.00   0.50    1.00    --   12.09 -38.00  30.00  154
 18  \w    -56.00  35.00   0.50    1.00    --   12.09 -57.00 -60.00  182
 19  \w    -62.00   5.00   0.50    1.00    --   12.09 -19.00 -30.00  134
 20  \w     -5.00  80.00   0.50    1.00    --   12.09  38.00-150.00  170
 21  \w     -5.00  80.00   0.50    1.00    --   12.09  38.00 -90.00  170
 22  \w    -55.00  22.00   0.50    1.00    --   12.09 -38.00  90.00  154
 23  \w    -15.00  86.00   0.50    1.00    --   12.09  19.00-150.00  202
 24  \w     12.00  62.00   0.50    1.00    --   12.09-125.00-120.00  100
 25  \w    -86.00   5.00   0.50    1.00    --  -12.09 -19.00 -30.00  182
 26  \w    -40.00  58.00   0.50    1.00    --  -12.09  77.00-120.00  196
 27  \w    -80.00  11.00   0.50    1.00    --  -12.09 -57.00  60.00  182
 28  \w    -23.00  23.00   0.50    1.00    --  -12.09 -99.00-120.00   92
 29  \w     12.00  62.00   0.50    1.00    --   12.09-125.00  60.00  100
 30  \w    -55.00  22.00   0.50    1.00    --   12.09 -38.00  60.00  154
 31  \w     -5.00  80.00   0.50    1.00    --   12.09  38.00 -30.00  170
 32  \w    -55.00  22.00   0.50    1.00    --   12.09 -38.00 150.00  154
 33  \w     12.00  62.00   0.50    1.00    --   12.09-125.00  30.00  100
 34  \w    -62.00   5.00   0.50    1.00    --   12.09 -19.00 150.00  134
 35  \w     12.00  62.00   0.50    1.00    --   12.09-125.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305447000
_diffrn_orient_matrix_UB_12      0.0190829000
_diffrn_orient_matrix_UB_13      0.0709031000
_diffrn_orient_matrix_UB_21      -0.0057837000
_diffrn_orient_matrix_UB_22      0.0855410000
_diffrn_orient_matrix_UB_23      -0.0009152000
_diffrn_orient_matrix_UB_31      -0.0818457000
_diffrn_orient_matrix_UB_32      -0.0002404000
_diffrn_orient_matrix_UB_33      0.0234552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1670
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_description       irregular
_exptl_crystal_F_000             514
_exptl_crystal_preparation       'Acid Precipitation'
_exptl_crystal_recrystallization_method 'Slow Cooling'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.47
_refine_diff_density_max         7.237
_refine_diff_density_min         -5.749
_refine_diff_density_rms         0.572
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             2723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01919e2.cif
_cod_data_source_block           am-babb3
_cod_depositor_comments
'Adding full bibliography for 1569708--1569711.cif.'
_cod_database_code               1569711
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ag Bi Br'
_chemical_oxdiff_usercomment     RT
_shelx_estimated_absorpt_t_max   0.038
_shelx_estimated_absorpt_t_min   0.035
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00H,H00I), C00A(H00D,H00E), C00B(H00M,H00N), C00C(H00F,H00G)
2.b Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N009(H00J,H00K,H00L)
;
_shelx_res_checksum              98274
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.333
_oxdiff_exptl_absorpt_empirical_full_min 0.429