Alternating chiral and achiral spacers for constructing two-dimensional chiral hybrid perovskites toward circular-polarization-sensitive photodetection.
You, Shihai; Yu, Panpan; Zhu, Tingting; Guan, Qianwen; Wu, Jianbo; Dai, Hongliang; Zhong, Haiqing; Zhu, Zeng-Kui; Luo, Junhua; Materials horizons 10 (2023) 5307–5312; doi:10.1039/d3mh00745f

data_1569862
_publ_section_title
;
 Alternating chiral and achiral spacers for constructing two-dimensional
 chiral hybrid perovskites toward circular-polarization-sensitive
 photodetection.
;
_journal_issue                   11
_journal_name_full               'Materials horizons'
_journal_page_first              5307
_journal_page_last               5312
_journal_paper_doi               10.1039/d3mh00745f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'Br4 Pb, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Br4 N2 Pb'
_chemical_formula_weight         703.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.932(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4011(5)
_cell_length_b                   8.2390(2)
_cell_length_c                   8.3208(2)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    100.0(8)
_cell_measurement_theta_max      30.8320
_cell_measurement_theta_min      2.8240
_cell_volume                     983.61(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_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    -32.00  -6.00   0.50    0.32    --   -5.22  97.00 116.00   52
  2  \w    -17.00  27.00   0.50    0.32    --   -5.22 -99.00-150.00   88
  3  \w    -17.00  29.00   0.50    0.32    --    6.86 -99.00 -60.00   92
  4  \w    -23.00   6.00   0.50    0.32    --   -5.22 -97.00   7.00   58
  5  \w    -15.00  38.00   0.50    0.32    --    6.86 -97.00   7.00  106
  6  \w     -4.00  79.00   0.50    0.32    --    6.86  57.00-180.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057544000
_diffrn_orient_matrix_UB_12      0.0381211000
_diffrn_orient_matrix_UB_13      -0.0749122000
_diffrn_orient_matrix_UB_21      0.0163531000
_diffrn_orient_matrix_UB_22      0.0711589000
_diffrn_orient_matrix_UB_23      0.0412450000
_diffrn_orient_matrix_UB_31      0.0463022000
_diffrn_orient_matrix_UB_32      -0.0298956000
_diffrn_orient_matrix_UB_33      0.0025547000
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.443
_diffrn_reflns_theta_min         2.839
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             2496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00745f2.cif
_cod_data_source_block           wa2pbbr4_auto
_cod_depositor_comments
'Adding full bibliography for 1569862--1569864.cif.'
_cod_database_code               1569862
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Pb Br'
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.135
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_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 6.722
_oxdiff_exptl_absorpt_empirical_full_min 0.522