Entanglement of spin transition and structural adaptability: manipulating the slow spin equilibrium by the guest-mediated fine-tuning of elastic frustration.
Chai, Yuqiao; Yang, Yu-Ting; Xue, Jin-Peng; Chemical science 16 (2025) 15555–15563; doi:10.1039/d5sc01202c

data_1575147
_publ_section_title
;
 Entanglement of spin transition and structural adaptability: manipulating
 the slow spin equilibrium by the guest-mediated fine-tuning of elastic
 frustration.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15555
_journal_page_last               15563
_journal_paper_doi               10.1039/d5sc01202c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.5 H30.5 Fe N12 O4.5 Pd'
_chemical_formula_weight         763.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.67(3)
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2770(15)
_cell_length_b                   14.509(3)
_cell_length_c                   15.381(3)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_cell_volume                     1545.1(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9540
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+2.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             4992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01202c2.cif
_cod_data_source_block           150k
_cod_depositor_comments
'Adding full bibliography for 1575144--1575149.cif.'
_cod_original_formula_sum        'C27.50 H30.50 Fe N12 O4.50 Pd'
_cod_database_code               1575147
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C28
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), O4(H4A), O5(H5A), O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              19051
_olex2_submission_special_instructions 'No special instructions were received'