A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap.
Xu, Zhe-Kun; Wang, Zhong-Xia; Chemical communications (Cambridge, England) 61 (2025) 15810–15813; doi:10.1039/d5cc03384e

data_1575389
_publ_section_title
;
 A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a
 narrow band gap.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15810
_journal_page_last               15813
_journal_paper_doi               10.1039/d5cc03384e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'I, C12 H11 N2 O'
_chemical_formula_sum            'C12 H11 I N2 O'
_chemical_formula_weight         326.13
_chemical_name_systematic        '[SAPD]I'
_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_block_doi                 10.5517/ccdc.csd.cc28v6x8
_audit_creation_date             2021-07-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5159(2)
_cell_length_b                   7.52770(10)
_cell_length_c                   13.7218(2)
_cell_measurement_reflns_used    5928
_cell_measurement_temperature    297.89(10)
_cell_measurement_theta_max      75.6940
_cell_measurement_theta_min      3.3570
_cell_volume                     1240.48(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.89(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.949
_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     37.00  73.00   0.50    0.20    --  107.00 -61.00  30.00   72
  2  \w     35.00  72.00   0.50    0.20    --  107.00 -61.00 120.00   74
  3  \w     42.00  67.00   0.50    0.20    --  107.00 -61.00 150.00   50
  4  \w     45.00  70.00   0.50    0.20    --  107.00 -61.00 -90.00   50
  5  \w     36.00  61.00   0.50    0.20    --  107.00 -61.00-180.00   50
  6  \w     95.00 166.00   0.50    0.20    --  107.00  61.00-180.00  142
  7  \w     93.00 145.00   0.50    0.20    --  107.00  95.00-131.00  104
  8  \w     34.00 106.00   0.50    0.20    --  107.00 -95.00 118.00  144
  9  \w     45.00  74.00   0.50    0.05    --   45.28 -95.00 118.00   58
 10  \w    -21.00  39.00   0.50    0.05    --   45.28 -95.00 118.00  120
 11  \w    -22.00  33.00   0.50    0.05    --  -45.28  19.00 150.00  110
 12  \w    -21.00  25.00   0.50    0.05    --  -45.28  19.00-120.00   92
 13  \w    -24.00  21.00   0.50    0.05    --  -45.28  19.00-150.00   90
 14  \w    -65.00 -28.00   0.50    0.20    -- -102.00  61.00 -60.00   74
 15  \w    -65.00 -30.00   0.50    0.20    -- -102.00  61.00  30.00   70
 16  \w    -55.00 -28.00   0.50    0.20    -- -102.00  77.00  60.00   54
 17  \w    -67.00 -42.00   0.50    0.20    -- -102.00  61.00  60.00   50
 18  \w   -104.00 -78.00   0.50    0.20    -- -102.00  77.00  60.00   52
 19  \w    -59.00  18.00   0.50    0.05    --  -45.28  95.00-131.00  154
 20  \w    -97.00 -43.00   0.50    0.20    -- -102.00  95.00-131.00  108
 21  \w   -120.00 -82.00   0.50    0.20    -- -102.00 -61.00 150.00   76
 22  \w   -175.00-131.00   0.50    0.20    -- -102.00 -61.00 150.00   88
 23  \w   -154.00-129.00   0.50    0.20    -- -102.00 -95.00 118.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0361266000
_diffrn_orient_matrix_UB_12      0.1896479000
_diffrn_orient_matrix_UB_13      0.0369212000
_diffrn_orient_matrix_UB_21      0.1082647000
_diffrn_orient_matrix_UB_22      -0.0237931000
_diffrn_orient_matrix_UB_23      -0.0312771000
_diffrn_orient_matrix_UB_31      -0.0587131000
_diffrn_orient_matrix_UB_32      0.0727426000
_diffrn_orient_matrix_UB_33      -0.1064824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7438
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.647
_diffrn_reflns_theta_min         3.681
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2299
_reflns_number_total             2458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03384e3.cif
_cod_data_source_block           hcr_auto
_cod_depositor_comments
'Adding full bibliography for 1575387--1575389.cif.'
_cod_database_code               1575389
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.152
_shelx_estimated_absorpt_t_min   0.131
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G)
2.b Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_shelx_res_checksum              80839
_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 2.731
_oxdiff_exptl_absorpt_empirical_full_min 0.592