Tris(2,2′-bipyridine)iron(II) tris(dicyanomethylidene)methanediide
Messalti, Said Abdelghafour; Setifi, Fatima; Böhme, Uwe; Setifi, Zouaoui; Al-Douh, Mohammad Hadi; IUCrData 10 (2025) x250503–; doi:10.1107/S2414314625005036

data_1574932
_publ_section_title
;
 Tris(2,2&#x2032;-bipyridine)iron(II) tris(dicyanomethylidene)methanediide
;
_journal_coeditor_code           BT4174
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250503
_journal_paper_doi               10.1107/S2414314625005036
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Fe (C10 H8 N2)3] (C10 N6)'
_chemical_formula_moiety         'C30 H24 Fe N6 2+, C10 N6 2-'
_chemical_formula_sum            'C40 H24 Fe N12'
_chemical_formula_weight         728.56
_chemical_name_systematic
;
Tris(2,2'-bipyridine)iron(II) tris(dicyanomethylidene)methanediide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.0276(3)
_cell_length_b                   17.0276(3)
_cell_length_c                   21.6388(5)
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.415
_cell_measurement_theta_min      2.815
_cell_volume                     5433.39(18)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker Photon II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0367P)^2^+5.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2269
_reflns_number_total             2780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4174.cif
_cod_data_source_block           I
_cod_original_cell_volume        5433.4(2)
_cod_database_code               1574932
_shelx_hkl_checksum              50208
_shelx_res_checksum              7465