Chiral organic‒inorganic lead halide perovskites based on α-alanine
Sirenko, Valerii Y.; Kucheriv, Olesia I.; Naumova, Dina D.; Fesych, Igor V.; Linnik, Rostyslav P.; Dascălu, Ioan-Andrei; Shova, Sergiu; Fritsky, Igor O.; Gural'skiy, Il'ya A.; New Journal of Chemistry 45 (2021) 12606–12612; doi:10.1039/D1NJ01089A

data_7060734
_publ_section_title
;
 Chiral organic--inorganic lead halide perovskites based on \a-alanine
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12606
_journal_page_last               12612
_journal_paper_doi               10.1039/D1NJ01089A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 H8 N O2, H2 O, I3 Pb'
_chemical_formula_sum            'C3 H10 I3 N O3 Pb'
_chemical_formula_weight         696.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.204(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.560(3)
_cell_length_b                   6.4430(5)
_cell_length_c                   8.9978(7)
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.6980
_cell_measurement_theta_min      2.2150
_cell_volume                     1306.9(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3595
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    19.971
_exptl_absorpt_correction_T_max  0.07810
_exptl_absorpt_correction_T_min  0.05214
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         3.369
_refine_diff_density_min         -3.007
_refine_diff_density_rms         0.500
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0873
_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^)+(0.2000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2665
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                3066
_reflns_number_total             3595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01089a2.cif
_cod_data_source_block           shi_4452_ilgu_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060732--7060735.cif.'
_cod_database_code               7060734
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.267
_shelx_estimated_absorpt_t_min   0.045
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.659(5)
 0.341(5)
2. 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) groups, All O(H,H) groups
3. Restrained distances
 H1A-I1
 2.7 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Riding coordinates:
 O2(H2A), O1W(H1WA,H1WB)
5.b Ternary CH refined with riding coordinates:
 C2(H2)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), N1(H1A,H1B,H1C)
;
_shelx_res_checksum              62507
_olex2_submission_special_instructions 'No special instructions were received'