A strongly hydrogen-bonded one-dimensional high-spin dinuclear Fe(II) complex.
Phan, Hoa; Thai, Kieu Thuy Thi; Funakoshi, Nobuto; Tran, Huyen Thu Thi; Yamashita, Masahiro; Shatruk, Michael; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12749–12753; doi:10.1039/d5dt01007a

data_7718965
_publ_section_title
;
 A strongly hydrogen-bonded one-dimensional high-spin dinuclear Fe(II)
 complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12749
_journal_page_last               12753
_journal_paper_doi               10.1039/d5dt01007a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H32 Fe2 N16'
_chemical_formula_sum            'C36 H32 Fe2 N16'
_chemical_formula_weight         801.461
_chemical_name_systematic        HP_dimer
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-03-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.010(1)
_cell_angle_beta                 94.046(1)
_cell_angle_gamma                110.962(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6149(5)
_cell_length_b                   13.1277(7)
_cell_length_c                   15.2214(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1776.53(17)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9035
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.9035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18841
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9035
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.8806
_exptl_crystal_colour            Greenish
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             827.945
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.0321
_refine_diff_density_min         -0.7274
_refine_diff_density_rms         0.0870
_refine_ls_d_res_high            0.7509
_refine_ls_d_res_low             15.0722
_refine_ls_goodness_of_fit_ref   1.0364
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0364
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6458
_reflns_number_total             7942
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01007a2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 7718965.cif.'
_cod_database_code               7718965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C7(H7a,H7b), C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C34(H34), C27(H27), C18(H18), C23(H23), C28(H28), C36(H36), C4(H4),
 C10(H10), C24(H24), C16(H16a), C6(H6), C11(H11), C3(H3), C15(H15), C9(H9),
 C12(H12a), C30(H30), C5(H5), C17(H17), C29(H29), C35(H35), C21(H21), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'