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_1569710
_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         'Ag0.5 Bi0.5 Br4, 2(C3 H9 N)'
_chemical_formula_sum            'C6 H18 Ag0.5 Bi0.5 Br4 N2'
_chemical_formula_weight         596.29
_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             2022-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                72.473(5)
_cell_angle_beta                 82.030(4)
_cell_angle_gamma                89.433(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9577(3)
_cell_length_b                   8.2842(4)
_cell_length_c                   11.9964(7)
_cell_measurement_reflns_used    10166
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      2.5680
_cell_volume                     746.42(7)
_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_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_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    -58.00  13.00   0.50    4.01    --   12.17 -29.00 -77.00  142
  2  \w     -4.00  82.00   0.50    4.01    --   12.17  29.00  83.00  172
  3  \w    -28.00  58.00   0.50    4.01    --  -12.01  29.00  83.00  172
  4  \w    -23.00  24.00   0.50    4.01    --  -12.01 -99.00  30.00   94
  5  \w    -82.00  16.00   0.50    4.01    --  -12.01 -77.00   0.00  196
  6  \w    -80.00  11.00   0.50    4.01    --  -12.01 -57.00-120.00  182
  7  \w    -23.00  24.00   0.50    4.01    --  -12.01 -99.00 -60.00   94
  8  \w    -29.00  56.00   0.50    4.01    --  -12.01  38.00 150.00  170
  9  \w    -82.00   4.00   0.50    4.01    --  -12.01 -29.00 -77.00  172
 10  \w    -29.00  56.00   0.50    4.01    --  -12.01  38.00-150.00  170
 11  \w    -23.00  24.00   0.50    4.01    --  -12.01 -99.00 -30.00   94
 12  \w    -23.00  24.00   0.50    4.01    --  -12.01 -99.00-150.00   94
 13  \w    -55.00  22.00   0.50    4.01    --   12.17 -38.00-150.00  154
 14  \w     12.00  64.00   0.50    4.01    --   12.17-125.00   0.00  104
 15  \w    -10.00  80.00   0.50    4.01    --   12.17  57.00  90.00  180
 16  \w    -23.00  49.00   0.50    4.01    --   12.17 -99.00-120.00  144
 17  \w     12.00  64.00   0.50    4.01    --   12.17-125.00-150.00  104
 18  \w     12.00  64.00   0.50    4.01    --   12.17-125.00-120.00  104
 19  \w    -23.00  49.00   0.50    4.01    --   12.17 -99.00  60.00  144
 20  \w    -55.00  22.00   0.50    4.01    --   12.17 -38.00  90.00  154
 21  \w     12.00  64.00   0.50    4.01    --   12.17-125.00 150.00  104
 22  \w    -15.00  86.00   0.50    4.01    --   12.17  19.00 -90.00  202
 23  \w    -62.00   5.00   0.50    4.01    --   12.17 -19.00 -60.00  134
 24  \w     12.00  64.00   0.50    4.01    --   12.17-125.00-180.00  104
 25  \w     12.00  64.00   0.50    4.01    --   12.17-125.00 -60.00  104
 26  \w    -40.00  58.00   0.50    4.01    --  -12.01  77.00 -30.00  196
 27  \w    -82.00  16.00   0.50    4.01    --  -12.01 -77.00 120.00  196
 28  \w    -16.00  82.00   0.50    4.01    --   12.17  77.00-180.00  196
 29  \w    -62.00   5.00   0.50    4.01    --   12.17 -19.00-120.00  134
 30  \w    -10.00  21.00   0.50    4.01    --   12.17  57.00 -60.00   62
 31  \w     12.00  64.00   0.50    4.01    --   12.17-125.00  60.00  104
;
_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      -0.0872044000
_diffrn_orient_matrix_UB_12      -0.0149871000
_diffrn_orient_matrix_UB_13      0.0235776000
_diffrn_orient_matrix_UB_21      -0.0054180000
_diffrn_orient_matrix_UB_22      0.0845560000
_diffrn_orient_matrix_UB_23      0.0021390000
_diffrn_orient_matrix_UB_31      -0.0218119000
_diffrn_orient_matrix_UB_32      0.0264013000
_diffrn_orient_matrix_UB_33      -0.0579958000
_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  0.1349
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24375
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07598
_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_density_diffrn    2.653
_exptl_crystal_F_000             546
_refine_diff_density_max         8.935
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0877
_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^)+(0.0528P)^2^+100.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2748
_reflns_number_total             3142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01919e2.cif
_cod_data_source_block           bda2agbibr8
_cod_depositor_comments
'Adding full bibliography for 1569708--1569711.cif.'
_cod_original_formula_sum        'C6 H18 Ag0.50 Bi0.50 Br4 N2'
_cod_database_code               1569710
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ag Bi Br'
_chemical_oxdiff_usercomment     100K
_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:
 C007(H00A,H00B), C00A(H00G,H00H), C00B(H00C,H00D), C00C(H00I,H00J), C00D(H00K,
 H00L), C00E(H00E,H00F)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_shelx_res_checksum              52413
_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 7.962
_oxdiff_exptl_absorpt_empirical_full_min 0.290