Aziridinium cation templating 3D lead halide hybrid perovskites
Petrosova, Hanna R.; Kucheriv, Olesia I.; Shova, Sergiu; Gural'skiy, Il'ya A.; Chemical Communications  (2022) –; doi:10.1039/D2CC01364A

data_7130004
_publ_section_title
;
 Aziridinium cation templating 3D lead halide hybrid perovskites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01364A
_journal_year                    2022
_chemical_formula_moiety         'I3 Pb1, 0.167(C12), 0.083(N12)'
_chemical_formula_sum            'C2 I3 N Pb'
_chemical_formula_weight         625.92
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_date             2022-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-18 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.3640(4)
_cell_length_b                   6.3640(4)
_cell_length_c                   6.3640(4)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9450
_cell_measurement_theta_min      3.1930
_cell_volume                     257.75(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_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    -17.00  33.00   1.00   50.00    --   17.71 -78.00-137.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0118689000
_diffrn_orient_matrix_UB_12      -0.0455532000
_diffrn_orient_matrix_UB_13      -0.1009856000
_diffrn_orient_matrix_UB_21      0.1053868000
_diffrn_orient_matrix_UB_22      -0.0269896000
_diffrn_orient_matrix_UB_23      0.0245061000
_diffrn_orient_matrix_UB_31      -0.0344125000
_diffrn_orient_matrix_UB_32      -0.0980162000
_diffrn_orient_matrix_UB_33      0.0403224000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    4.033
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0111P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                84
_reflns_number_total             92
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01364a2.cif
_cod_data_source_block           shi_5652_ilgu_autored
_cod_original_cell_volume        257.75(5)
_cod_database_code               7130004
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2N1H5Pb1I3
_chemical_oxdiff_usercomment     AP_37
_shelx_estimated_absorpt_t_max   0.786
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Shared sites
{C2, N1}
2. Uiso/Uaniso restraints and constraints
Uiso(C2) = Uiso(N1)
3. Others
 Fixed Sof: C2(0.04167) N1(0.02083)
;
_shelx_res_checksum              83961
_shelx_hkl_checksum              49690
_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 1.037
_oxdiff_exptl_absorpt_empirical_full_min 0.965