Dithiolate Complexes of Manganese and Rhenium: X-ray Structure and Properties of an Unusual Mixed Valence Cluster Mn3(CO)6(μ-η2-SCH2CH2CH2S)3
Noorjahan Begum; Md. Iqbal Hyder; Shariff E. Kabir; G. M. Golzar Hossain; Ebbe Nordlander; Dalia Rokhsana; Edward Rosenberg; Inorganic Chemistry 44 (2005) 9887–9894; doi:10.1021/ic050987b

data_4310197
_publ_section_title
;
Dithiolate Complexes of Manganese and Rhenium: X-ray Structure and
Properties of an Unusual Mixed Valence Cluster Mn3(CO)6(\m-\h2-SCH2CH2CH2S)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9887
_journal_page_last               9894
_journal_paper_doi               10.1021/ic050987b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H12 O6 Re2 S4'
_chemical_formula_weight         848.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                112.34(3)
_cell_angle_beta                 102.53(2)
_cell_angle_gamma                97.69(2)
_cell_formula_units_Z            2
_cell_length_a                   9.894(3)
_cell_length_b                   11.157(3)
_cell_length_c                   12.166(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1177.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4236
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  0.2243
_exptl_absorpt_correction_T_min  0.1758
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0561P)^2^+3.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3795
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050987bsi20050616_014431.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1177.3(6)
_cod_database_code               4310197