A trinuclear Fe‒Fe‒Ni complex formed by ligand reshuffling
Peleg, Ariel; Lo, Wenfeng; Jiang, Jianfeng; Acta Crystallographica Section E 67 (2011) m766–m767; doi:10.1107/S1600536811017892

data_2230442
_publ_section_title
;
 A trinuclear Fe--Fe--Ni complex formed by ligand reshuffling
;
_journal_coeditor_code           PK2319
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m766
_journal_page_last               m767
_journal_paper_doi               10.1107/S1600536811017892
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 Ni (C8 H18 N2 S2)2 (C O)2]'
_chemical_formula_moiety         'C18 H36 Fe2 N4 Ni O2 S4'
_chemical_formula_sum            'C18 H36 Fe2 N4 Ni O2 S4'
_chemical_formula_weight         639.16
_chemical_name_systematic
;
dicarbonyl-3\k^2^<i>C</i>-(\m~3~-3,6-dimethyl-
3,6-diazaoctane-1,8-dithiolato-
1:2:3\k^7^<i>S</i>:<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>':<i>S</i>,
<i>S</i>')(\m~2~-3,6-dimethyl-3,6-diazaoctane-1,8-dithiolato-
1:2\k^5^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>':<i>S</i>)-1,2-diiron(II)-
3-nickel(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 83.2080(10)
_cell_angle_gamma                79.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4051(3)
_cell_length_b                   12.7146(5)
_cell_length_c                   13.3451(5)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.47
_cell_volume                     1318.38(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41649
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.7211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                5863
_reflns_number_total             6596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2319.cif
_cod_data_source_block           I
_cod_database_code               2230442
_cod_database_fobs_code          2230442