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_7135191
_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         'I3, C10 Fe1'
_chemical_formula_sum            'C10 Fe I3'
_chemical_formula_weight         556.65
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.5305(4)
_cell_length_b                   8.5305(4)
_cell_length_c                   17.0548(10)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    299.98(10)
_cell_measurement_theta_max      74.1970
_cell_measurement_theta_min      6.5070
_cell_volume                     1074.80(10)
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.920
_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     52.00  95.00   0.50    1.00    --  108.36 173.00 150.00   86
  2  \w    102.00 149.00   0.50    1.00    --  108.36 173.00 150.00   94
  3  \w    -25.00   6.00   0.50    0.50    --  -45.20  67.00 -26.00   62
  4  \w    -62.00 -34.00   0.50    0.50    --  -45.20  67.00 -26.00   56
  5  \w     40.00  65.00   0.50    1.00    --  108.36 -61.00-150.00   50
  6  \w    -17.00  30.00   0.50    0.50    --  -45.20  19.00-150.00   94
  7  \w    -65.00 -29.00   0.50    1.00    -- -102.00  61.00-180.00   72
  8  \w   -172.00-119.00   0.50    1.00    -- -102.00 -94.00-105.00  106
  9  \w   -115.00 -85.00   0.50    1.00    -- -102.00 -94.00-105.00   60
 10  \w   -162.00-113.00   0.50    1.00    -- -102.00 -85.00 133.00   98
;
_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      0.1780053000
_diffrn_orient_matrix_UB_12      0.1727800000
_diffrn_orient_matrix_UB_13      0.0211604000
_diffrn_orient_matrix_UB_21      0.0518962000
_diffrn_orient_matrix_UB_22      -0.1114038000
_diffrn_orient_matrix_UB_23      0.0542920000
_diffrn_orient_matrix_UB_31      0.0954042000
_diffrn_orient_matrix_UB_32      -0.0346013000
_diffrn_orient_matrix_UB_33      -0.0689485000
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            862
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.377
_diffrn_reflns_theta_min         6.530
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    58.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37522
_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            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_description       block
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                277
_reflns_number_total             286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03384e3.cif
_cod_data_source_block           fci3_300k_auto
_cod_original_cell_volume        1074.80(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7135191
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H Fe I'
_shelx_estimated_absorpt_t_max   0.067
_shelx_estimated_absorpt_t_min   0.067
_reflns_odcompleteness_completeness 97.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1(0.83333)
;
_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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.615