Exploring the Ruddlesden–Popper layered organic–inorganic hybrid semiconducting perovskite for visible-blind ultraviolet photodetection
Wang, Yuyin; Su, Bin; Lin, Guoming; Lou, Huiru; Wang, Shouxin; Yue, Cheng-Yang; Lei, Xiaowu; CrystEngComm 24 (2022) 2258–2263; doi:10.1039/D1CE01431E

data_7244522
_publ_section_title
;
 Exploring the Ruddlesden--Popper layered organic--inorganic hybrid
 semiconducting perovskite for visible-blind ultraviolet photodetection
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2258
_journal_page_last               2263
_journal_paper_doi               10.1039/D1CE01431E
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '0.5(Br8 Pb2), 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Br4 F2 N2 Pb'
_chemical_formula_weight         807.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2021-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7746(6)
_cell_length_b                   8.10520(10)
_cell_length_c                   8.3503(2)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.0400
_cell_measurement_theta_min      2.6860
_cell_volume                     2207.99(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9645
_diffrn_measured_fraction_theta_max 0.9645
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18537
_diffrn_reflns_theta_full        75.7771
_diffrn_reflns_theta_max         75.78
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    23.512
_exptl_crystal_density_diffrn    2.4280
_exptl_crystal_description       block
_exptl_crystal_F_000             1465.1481
_refine_diff_density_max         8.0032
_refine_diff_density_min         -1.4966
_refine_diff_density_rms         0.5535
_refine_ls_d_res_high            0.7953
_refine_ls_d_res_low             16.3118
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9960
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              40
_reflns_limit_h_min              -41
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2108
_reflns_number_total             2226
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce01431e2.cif
_cod_data_source_block           27-3
_cod_depositor_comments          'Adding full bibliography for 7244522.cif.'
_cod_database_code               7244522
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'