Effective enhancement of mechanical properties <i>via</i> H/F substitution in 3D cyanide hybrid perovskites.
Ji, Luan-Ying; Zhou, Jun-Si; Liu, Shu-Yi; Qin, Yan; Lv, Hui-Peng; Chen, Xiao-Gang; Chemical communications (Cambridge, England) 61 (2025) 13165–13168; doi:10.1039/d5cc03229f

data_7134868
_publ_section_title
;
 Effective enhancement of mechanical properties <i>via</i> H/F
 substitution in 3D cyanide hybrid perovskites.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13165
_journal_page_last               13168
_journal_paper_doi               10.1039/d5cc03229f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C10 H14 F2 Fe K N8'
_chemical_formula_weight         379.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-18 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_cell_volume                     1612.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.906
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4490
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.906
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_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.46343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             772
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_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.850
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1529
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1061
_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^)+(0.1977P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1026
_reflns_number_total             1529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03229f2.cif
_cod_data_source_block           lmz_fyakfecn6_173k2_re
_cod_depositor_comments
'Adding full bibliography for 7134868--7134871.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134868
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.432
_shelx_res_checksum              35945
_shelx_hkl_checksum              52174