Experimental Electron Density Analysis of Mn2(CO)10: Metal-Metal and Metal-Ligand Bond Characterization
Riccardo Bianchi; Giuliana Gervasio; Domenica Marabello; Inorganic Chemistry 39 (2000) 2360–2366; doi:10.1021/ic991316e

data_4321001
_publ_contact_author_address
; Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO

;
_publ_contact_author_email       gervasio@ch.unito.it
_publ_contact_author_fax         39(11)6707855
_publ_contact_author_name        'Prof. Gervasio'
_publ_contact_author_phone       39(11)6707504
_publ_section_title
;
 Experimental Electron Density Analysis of Mn2(CO)10: Metal-Metal and
 Metal-Ligand Bond Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2360
_journal_page_last               2366
_journal_paper_doi               10.1021/ic991316e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C10 Mn2 O10'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.314(4)
_cell_length_b                   6.8980(14)
_cell_length_c                   14.110(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1346.9(7)
_computing_cell_refinement       'Siemens P3 '
_computing_data_collection       'Siemens P3 '
_computing_data_reduction        'Siemens P3'
_computing_structure_refinement  'VALRAY (Stewart, Spackman, 1983)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20507
_diffrn_reflns_theta_max         55.58
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       sphere
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/sigma2
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0216
_reflns_number_observed          6217
_reflns_number_total             8711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991316e.cif
_cod_data_source_block           Mn2(CO)10_IC991316E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/sigma2 ' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/sigma2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.9(5)
_cod_original_formula_sum        'C10 O10 Mn2'
_cod_database_code               4321001