Formation of a diiron-(μ-η<sup>1</sup>:η<sup>1</sup>-CN) complex from acetonitrile solution.
Schlachta, Tim P.; Sauer, Michael J.; Richter, Leon F.; Kühn, Fritz E; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624007058

data_2312563
_publ_section_title
;
 Formation of a
 diiron-(&#x3bc;-&#x3b7;<sup>1</sup>:&#x3b7;<sup>1</sup>-CN) complex from
 acetonitrile solution.
;
_journal_coeditor_code           JX3087
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007058
_journal_volume                  80
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_iupac          '[Fe2 (C N) (C2 D3 N)2 (C25 H18 N6)2] (P F6)3'
_chemical_formula_moiety         'C55 H42 Fe2 N15 3+, 3(F6 P -)'
_chemical_formula_sum            'C55 H42 F18 Fe2 N15 P3'
_chemical_formula_weight         1465.67
_chemical_name_systematic
;\m-Cyanido-\k^2^<i>C</i>:<i>N</i>-bis[(acetonitrile-\k<i>N</i>)[3,3'-bis(pyridin-2-yl)-1,1'-(methylidene)bis(benzimidazol-2-ylidene)]iron(II)
tris(hexafluorophosphate),
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 112.112(3)
_cell_angle_gamma                90
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_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4  (Bruker, 2021)
;
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;
SAINT (Bruker, 2019)
;
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;
PLATON (Spek, 2020)
;
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;
PLATON (Spek, 2020) and enCIFer (Allen <i>et al.</i>,  2004)
;
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;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
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;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
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;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+7.8548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0829
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_cod_original_cell_volume        6011.8(9)
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_shelx_estimated_absorpt_t_min   0.920
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_shelx_hkl_checksum              65698
_shelx_res_checksum              3344