Circularly polarized luminescence enlargement from crystals to oriented films of enantiopure 2D hybrid perovskites.
Zhao, Xuan-Hui; Li, Na-Na; Peng, Jing; Xu, Jun; Luo, Peng; Dong, Xi-Yan; Hu, Xiaozong; Chemical communications (Cambridge, England) 59 (2023) 6881–6884; doi:10.1039/d3cc01739g

data_7131661
_publ_section_title
;
 Circularly polarized luminescence enlargement from crystals to oriented
 films of enantiopure 2D hybrid perovskites.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6881
_journal_page_last               6884
_journal_paper_doi               10.1039/d3cc01739g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Br14 Pb3, 8(C8 H11 F N), 2(H2 O)'
_chemical_formula_sum            'C64 H92 Br14 F8 N8 O2 Pb3'
_chemical_formula_weight         2897.76
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.7360(10)
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                95.0980(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1612(2)
_cell_length_b                   17.5034(4)
_cell_length_c                   18.6108(5)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    296
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4
_cell_volume                     2290.62(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            133130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    11.662
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_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    2.101
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0245P)^2^+0.0423P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8208
_reflns_number_total             10590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01739g2.cif
_cod_data_source_block           rac-1
_cod_depositor_comments
'Adding full bibliography for 7131659--7131661.cif.'
_cod_database_code               7131661
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.721
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1D,H1E)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C26(H26), C10(H10), C11(H11), C16(H16), C28(H28),
 C20(H20), C21(H21), C22(H22), C24(H24), C19(H19), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C23(H23A,H23B,H23C), N3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 N4(H4A,H4B,H4C), C25(H25A,H25B,H25C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              72993
_shelx_hkl_checksum              41029
_olex2_submission_special_instructions 'No special instructions were received'