Two Fe~3~(μ~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic carbenes
Yang, Wei; Fu, Qiang; Zhao, Jing; Cheng, Huan-Ren; Shi, Yao-Cheng; Acta Crystallographica Section C 70 (2014) 528–532; doi:10.1107/S2053229614009310

data_2019539
_publ_section_title
;
 Two Fe~3~(\m~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic
 carbenes
;
_journal_coeditor_code           WQ3060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              528
_journal_page_last               532
_journal_paper_doi               10.1107/S2053229614009310
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe3 (C8 H8 N2) S2 (C O)8]'
_chemical_formula_moiety         'C16 H8 Fe3 N2 O8 S2'
_chemical_formula_sum            'C16 H8 Fe3 N2 O8 S2'
_chemical_formula_weight         587.93
_chemical_name_systematic
'Octacarbonyl(1-methylimidazo[1,5-<i>a</i>]pyridin-3-yl-\k<i>C</i>^3^)di-\m~3~-sulfido-triiron(II)(2 <i>Fe</i>---<i>Fe</i>)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                108.477(5)
_cell_angle_beta                 107.608(2)
_cell_angle_gamma                96.455(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9723(12)
_cell_length_b                   11.1249(11)
_cell_length_c                   12.0611(16)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.91
_cell_volume                     1059.1(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and WinGX (Farrugia, 2012)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9290
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0392P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                4073
_reflns_number_total             4784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3060sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2019538--2019539.cif.'
_cod_database_code               2019539
_cod_database_fobs_code          2019539