Switchable colossal anisotropic thermal expansion in a spin crossover framework
Wu, Si-Guo; Cui, Wen; Ruan, Ze-Yu; Ni, Zhao-Ping; Tong, Ming-Liang; Chemical Science 16 (2025) 8845–8852; doi:10.1039/D4SC08032G

data_1574367
_publ_section_title
;
 Switchable colossal anisotropic thermal expansion in a spin crossover
 framework
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8845
_journal_page_last               8852
_journal_paper_doi               10.1039/D4SC08032G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C14 H9 Au2 Fe N7, C4 H10 O'
_chemical_formula_sum            'C18 H19 Au2 Fe N7 O'
_chemical_formula_weight         799.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2025-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1277(2)
_cell_length_b                   16.8526(2)
_cell_length_c                   22.9813(3)
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.6940
_cell_measurement_theta_min      3.2630
_cell_volume                     4696.99(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  HyPix
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.609
_diffrn_reflns_theta_min         3.847
_exptl_absorpt_coefficient_mu    28.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0389P)^2^+44.7893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2279
_reflns_number_total             2381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08032g2.cif
_cod_data_source_block           Fe_tBuOH300K
_cod_depositor_comments
'Adding full bibliography for 1574366--1574373.cif.'
_cod_database_code               1574367
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.212
_shelx_estimated_absorpt_t_min   0.102
_olex2_refinement_description
;
1. Shared sites
{C11, O1}
2. Others
 Fixed Sof: Fe1(0.5) N3(0.5) N4(0.5) H4(0.5) C5(0.5) C6(0.5) N5(0.5) H5A(0.5)
 H5B(0.5) C10(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) O1(0.5) H1(0.5)
 Fixed U12: C10(0)
 Fixed U13: Fe1(0) N3(0) N4(0) C5(0) C6(0) C10(0)
 Fixed U23: Fe1(0) N3(0) N4(0) C5(0) C6(0)
 Fixed Uiso: H3(0.045) H4(0.046) H5A(0.111) H5B(0.111) H7(0.067) H8(0.064)
 H11A(0.266) H11B(0.266) H11C(0.266) H9A(0.237) H9B(0.237) H9C(0.237) H1(0.266)
 Fixed X: Fe1(1) N3(1) N4(1) H3(0.855481) H4(0.851653) C5(1) C6(1)
 H5A(0.776164) H5B(0.821426) H7(0.848675) H8(0.853851) H11A(0.68562)
 H11B(0.62629) H11C(0.73705) H9A(0.578859) H9B(0.488166) H9C(0.48827)
 H1(0.635788)
 Fixed Y: Fe1(-0.25) N3(-0.25) N4(-0.25) H3(-0.199598) H4(-0.196788) C5(-0.25)
 C6(-0.25) H5A(-0.156717) H5B(-0.177193) H7(-0.299812) H8(-0.295756) C10(0)
 H11A(-0.08638) H11B(-0.11424) H11C(-0.06657) H9A(0.002563) H9B(0.048004) H9C(-
 0.044997) H1(-0.105483)
 Fixed Z: H3(0.182764) H4(0.282449) H5A(0.26835) H5B(0.326704) H7(0.370845)
 H8(0.471477) C10(0.25) H11A(0.208856) H11B(0.265886) H11C(0.269706)
 H9A(0.161192) H9B(0.19658) H9C(0.195127) H1(0.22893)
;