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_1569709
_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         'Br5 Sb, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br5 N2 Sb'
_chemical_formula_weight         639.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1086(2)
_cell_length_b                   13.3832(4)
_cell_length_c                   14.4748(3)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8750
_cell_measurement_theta_min      2.0610
_cell_volume                     1570.79(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.952
_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    -57.00  39.00   0.50    7.95    --   12.17 -73.00   2.00  192
  2  \w      3.00  57.00   0.50    7.95    --   12.17-113.00 -76.00  108
  3  \w     -9.00  80.00   0.50    7.95    --   12.17  50.00 -61.00  178
  4  \w    -56.00 -24.00   0.50    7.95    --   12.17 -57.00  90.00   64
  5  \w    -23.00  24.00   0.50    7.95    --  -12.01 -99.00  90.00   94
  6  \w    -23.00  24.00   0.50    7.95    --  -12.01 -99.00-150.00   94
  7  \w    -80.00  11.00   0.50    7.95    --  -12.01 -57.00 -90.00  182
  8  \w    -23.00  24.00   0.50    7.95    --  -12.01 -99.00 -30.00   94
  9  \w    -23.00  49.00   0.50    7.95    --   12.17 -99.00  30.00  144
 10  \w    -56.00  29.00   0.50    7.95    --   12.17 -57.00  90.00  170
 11  \w      3.00  29.00   0.50    7.95    --   12.17 -57.00  90.00   52
 12  \w     12.00  37.00   0.50    7.95    --   12.17-125.00   0.00   50
 13  \w    -86.00 -61.00   0.50    7.95    --  -12.01 -19.00   0.00   50
;
_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      0.0277876000
_diffrn_orient_matrix_UB_12      -0.0443282000
_diffrn_orient_matrix_UB_13      0.0218620000
_diffrn_orient_matrix_UB_21      0.0642357000
_diffrn_orient_matrix_UB_22      0.0273118000
_diffrn_orient_matrix_UB_23      0.0216594000
_diffrn_orient_matrix_UB_31      -0.0524093000
_diffrn_orient_matrix_UB_32      0.0100092000
_diffrn_orient_matrix_UB_33      0.0381366000
_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  0.0976
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.991
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16537
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.073
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details
;
 Flack x determined using 930 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.557(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+8.4137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                2716
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01919e2.cif
_cod_data_source_block           sg-coll_a
_cod_depositor_comments
'Adding full bibliography for 1569708--1569711.cif.'
_cod_database_code               1569709
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ag Sb Br'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.532
_shelx_estimated_absorpt_t_min   0.326
_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(H00I,H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,
 H00P), C00E(H00Q,H00R)
2.b Idealised Me refined as rotating group:
 N008(H00C,H00D,H00E), N009(H00F,H00G,H00H)
;
_shelx_res_checksum              49275
_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 3.542
_oxdiff_exptl_absorpt_empirical_full_min 0.465