Giant mechanical tunability by a coordination bond strategy in a 3D hybrid cyanide double perovskite ferroelastic with reconstructive phase transition
Lv, Hui-Peng; Hu, Sheng-Qian; Bai, Yong-Ju; Zhou, Jun-Si; Ji, Luan-Ying; Wang, Zhong-Xia; Ai, Yong; Qin, Yan; Chen, Xiao-Gang; Chemical Science 16 (2025) 9109–9116; doi:10.1039/D5SC00620A

data_1574472
_publ_section_title
;
 Giant mechanical tunability by a coordination bond strategy in a 3D
 hybrid cyanide double perovskite ferroelastic with reconstructive phase
 transition
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9109
_journal_page_last               9116
_journal_paper_doi               10.1039/D5SC00620A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C10 H16 Fe K N8 O2'
_chemical_formula_weight         375.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.13650(10)
_cell_length_b                   11.7020(2)
_cell_length_c                   15.6616(2)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.3140
_cell_measurement_theta_min      4.7400
_cell_volume                     1633.71(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         4.760
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    9.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0581P)^2^+2.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2560
_reflns_number_total             2876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00620a2.cif
_cod_data_source_block           ohea_kfecn6_300k_coordination2_auto
_cod_depositor_comments
'Adding full bibliography for 1574470--1574474.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574472
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.439
_shelx_res_checksum              37501