Dual magnetic bistability with significant coercivity in a photo-responsive 1D Fe<sub>2</sub>Fe cyanide chain.
Kharel, Ranjan; Joshi, Sindhuja; Konar, Sanjit; Chemical communications (Cambridge, England) 61 (2025) 14701–14704; doi:10.1039/d5cc02871j

data_1575454
_publ_section_title
;
 Dual magnetic bistability with significant coercivity in a
 photo-responsive 1D Fe<sub>2</sub>Fe cyanide chain.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14701
_journal_page_last               14704
_journal_paper_doi               10.1039/d5cc02871j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H36 B2 Fe3 N22 S2'
_chemical_formula_sum            'C48 H36 B2 Fe3 N22 S2'
_chemical_formula_weight         1174.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.013(3)
_cell_length_b                   15.247(2)
_cell_length_c                   13.6379(17)
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.18
_cell_volume                     4993.2(11)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.176
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0989 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            wine_red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2392
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0378P)^2^+7.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3432
_reflns_number_total             4415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02871j2.cif
_cod_data_source_block           ortho1_a
_cod_depositor_comments
'Adding full bibliography for 1575454--1575456.cif.'
_cod_original_cell_volume        4993.1(11)
_cod_database_code               1575454
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C13(H13), C7(H7), C4(H4), C17(H17), C12(H12), C8(H8),
 C6(H6), C11(H11), C24(H24), C5(H5), C21(H21), C14(H14), C16(H16), C22(H22),
 C23(H23)
;
_shelx_res_checksum              8501
_shelx_hkl_checksum              16915
_olex2_submission_special_instructions 'No special instructions were received'