Narrow Band Gap Observed in a Molecular Ferroelastic: Ferrocenium Tetrachloroferrate.
Zhang, Han-Yue; Hu, Chun-Li; Hu, Zhao-Bo; Mao, Jiang-Gao; Song, You; Xiong, Ren-Gen; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13446

data_4134071
_publ_section_title
;
 Narrow Band Gap Observed in a Molecular Ferroelastic: Ferrocenium
 Tetrachloroferrate.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13446
_journal_year                    2020
_chemical_formula_moiety         'C10 H10 Fe, Cl4 Fe'
_chemical_formula_sum            'C10 H10 Cl4 Fe2'
_chemical_formula_weight         383.68
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   8.6471(5)
_cell_length_c                   11.9568(15)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.3500
_cell_measurement_theta_min      2.9640
_cell_volume                     1419.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1171P)^2^+4.5306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1092
_reflns_number_total             1414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13446_si_002.cif
_cod_data_source_block           pnma
_cod_database_code               4134071
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.41884
_shelx_estimated_absorpt_t_max   1
_shelx_res_checksum              99418
_shelx_hkl_checksum              41853