QTAIM View of Metal‒Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters
Farrugia, Louis J.; Evans, Cameron; Senn, Hans Martin; Hänninen, Mikko M.; Sillanpää, Reijo; Organometallics 31 (2012) 2559–; doi:10.1021/om2011744

data_4077981
_publ_section_title
;
 QTAIM View of Metal--Metal Bonding in Di- and Trinuclear Disulfido
 Carbonyl Clusters
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2559
_journal_paper_doi               10.1021/om2011744
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 Fe2 O6 S2'
_chemical_formula_sum            'C6 Fe2 O6 S2'
_chemical_formula_weight         343.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-06-27T18:11:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.868(2)
_cell_angle_beta                 75.662(2)
_cell_angle_gamma                78.727(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5377(3)
_cell_length_b                   7.7434(3)
_cell_length_c                   11.4131(5)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.987
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     547.94(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.153339
_diffrn_orient_matrix_UB_12      0.70336E-2
_diffrn_orient_matrix_UB_13      0.447818E-1
_diffrn_orient_matrix_UB_21      -0.463544E-1
_diffrn_orient_matrix_UB_22      0.365255E-1
_diffrn_orient_matrix_UB_23      -0.775001E-1
_diffrn_orient_matrix_UB_31      0.74328E-2
_diffrn_orient_matrix_UB_32      -0.12658
_diffrn_orient_matrix_UB_33      -0.140684E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12837
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                2907
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011744_si_002.cif
_cod_data_source_block           comp1
_cod_database_code               4077981