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_1569708
_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 Br8 Sb, 2(C4 H14 N2)'
_chemical_formula_sum            'C8 H28 Ag Br8 N4 Sb'
_chemical_formula_weight         1049.24
_chemical_name_systematic        BDAAGSBBR8
_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             2022-09-13
_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                101.514(2)
_cell_angle_beta                 91.816(3)
_cell_angle_gamma                90.723(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0594(3)
_cell_length_b                   8.1066(2)
_cell_length_c                   9.6165(3)
_cell_measurement_reflns_used    10091
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8990
_cell_measurement_theta_min      2.1540
_cell_volume                     615.22(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_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     33.00  88.00   0.50    1.40    --   12.17-167.00 -83.00  110
  2  \w      6.00  58.00   0.50    1.40    --   12.17-116.00  63.00  104
  3  \w    -29.00  56.00   0.50    1.40    --  -12.01  38.00 120.00  170
  4  \w    -23.00  24.00   0.50    1.40    --  -12.01 -99.00  30.00   94
  5  \w    -29.00  56.00   0.50    1.40    --  -12.01  38.00 -30.00  170
  6  \w    -82.00  16.00   0.50    1.40    --  -12.01 -77.00 150.00  196
  7  \w    -86.00   5.00   0.50    1.40    --  -12.01 -19.00 -30.00  182
  8  \w    -86.00   5.00   0.50    1.40    --  -12.01 -19.00-120.00  182
  9  \w    -80.00   5.00   0.50    1.40    --  -12.01 -38.00-180.00  170
 10  \w    -23.00  24.00   0.50    1.40    --  -12.01 -99.00 -30.00   94
 11  \w    -23.00  24.00   0.50    1.40    --  -12.01 -99.00-150.00   94
 12  \w    -23.00  24.00   0.50    1.40    --  -12.01 -99.00 -90.00   94
 13  \w     12.00  64.00   0.50    1.40    --   12.17-125.00 150.00  104
 14  \w    -23.00  49.00   0.50    1.40    --   12.17 -99.00 -60.00  144
 15  \w    -62.00   5.00   0.50    1.40    --   12.17 -19.00-150.00  134
 16  \w    -62.00   5.00   0.50    1.40    --   12.17 -19.00   0.00  134
 17  \w     -5.00  80.00   0.50    1.40    --   12.17  38.00  90.00  170
 18  \w     12.00  64.00   0.50    1.40    --   12.17-125.00   0.00  104
 19  \w     -5.00  80.00   0.50    1.40    --   12.17  38.00 150.00  170
 20  \w    -62.00   5.00   0.50    1.40    --   12.17 -19.00 120.00  134
 21  \w     12.00  64.00   0.50    1.40    --   12.17-125.00  60.00  104
 22  \w    -62.00   5.00   0.50    1.40    --   12.17 -19.00 150.00  134
 23  \w     12.00  64.00   0.50    1.40    --   12.17-125.00-180.00  104
 24  \w    -80.00  -2.00   0.50    1.40    --  -12.01 -38.00-120.00  156
 25  \w     12.00  64.00   0.50    1.40    --   12.17-125.00 -90.00  104
 26  \w    -10.00  80.00   0.50    1.40    --   12.17  57.00-180.00  180
;
_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      0.0806007000
_diffrn_orient_matrix_UB_12      0.0172357000
_diffrn_orient_matrix_UB_13      -0.0217247000
_diffrn_orient_matrix_UB_21      0.0309424000
_diffrn_orient_matrix_UB_22      0.0090064000
_diffrn_orient_matrix_UB_23      0.0710447000
_diffrn_orient_matrix_UB_31      0.0173884000
_diffrn_orient_matrix_UB_32      -0.0871672000
_diffrn_orient_matrix_UB_33      -0.0123991000
_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  0.1846
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_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            16431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.019
_diffrn_reflns_theta_min         2.163
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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    2.832
_exptl_crystal_description       irregular
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.703
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.0080(11)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2147
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01919e2.cif
_cod_data_source_block           sg-coll-small_auto
_cod_depositor_comments
'Adding full bibliography for 1569708--1569711.cif.'
_cod_database_code               1569708
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ag Sb Br'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.523
_shelx_estimated_absorpt_t_min   0.095
_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:
 C009(H00K,H00L), C00A(H00D,H00E), C00B(H00F,H00G), C00C(H00M,H00N)
2.b Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N008(H00H,H00I,H00J)
;
_shelx_res_checksum              44930
_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 4.552
_oxdiff_exptl_absorpt_empirical_full_min 0.489