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_4077983
_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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C7 Mn2 O7 S2'
_chemical_formula_sum            'C7 Mn2 O7 S2'
_chemical_formula_weight         370.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '27-Oct-10 T17:38:06-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.75490(10)
_cell_length_b                   9.98240(10)
_cell_length_c                   17.0218(2)
_cell_measurement_reflns_used    126816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.734
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     1147.78(2)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.1331004
_diffrn_orient_matrix_UB_12      -0.0414908
_diffrn_orient_matrix_UB_13      0.0083313
_diffrn_orient_matrix_UB_21      0.049635
_diffrn_orient_matrix_UB_22      0.0861248
_diffrn_orient_matrix_UB_23      0.0226351
_diffrn_orient_matrix_UB_31      -0.0416735
_diffrn_orient_matrix_UB_32      -0.0299386
_diffrn_orient_matrix_UB_33      0.0535686
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            216418
_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        49.98
_diffrn_reflns_theta_max         49.98
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_extinction_coef       0.055(4)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         11829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0106
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0112
_reflns_number_gt                11748
_reflns_number_total             12031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011744_si_002.cif
_cod_data_source_block           comp3
_cod_database_code               4077983