Synthesis, Structure, and Bonding of a Polyhedral Al2Co2Cluster
Üffing, Christoph; Ecker, Achim; Köppe, Ralf; Schnöckel, Hansgeorg; Organometallics 17 (1998) 2373–; doi:10.1021/om9710576

data_4078327
_publ_contact_author
;
      Prof. Dr. H. Schn\"ockel
      Institut f\"ur Anorganische Chemie
      Universit\"at Karlsruhe (TH)
      Engesserstr., Geb. 30.45
      76128 Karlsruhe
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_publ_section_title
;
 Synthesis, Structure, and Bonding of a Polyhedral Al2Co2Cluster
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2373
_journal_paper_doi               10.1021/om9710576
_journal_volume                  17
_journal_year                    1998
_chemical_compound_source        'Cp*Al + Co2(CO)8 in toluene'
_chemical_formula_analytical     'C13 H15 Al Co O3'
_chemical_formula_moiety         'C26 H30 Al2 Co2 O6'
_chemical_formula_structural     '(C10 H15 Al)2 (Co (CO)3 )2'
_chemical_formula_sum            'C26 H30 Al2 Co2 O6'
_chemical_formula_weight         610.33
_chemical_name_systematic
;
Bis(pentamethylcyclopentadienylaluminium)-dicobalthexacarbonyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIF6'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.434(5)
_cell_length_b                   8.927(5)
_cell_length_c                   17.450(5)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      5.1
_cell_volume                     2711.0(19)
_computing_cell_refinement       'DIF4 (STOE PC DOS)'
_computing_data_collection       'DIF4 (STOE PC DOS)'
_computing_data_reduction        'REDU4 (STOE PC DOS)'
_computing_molecular_graphics    'SCHAKAL (Keller 1992)'
_computing_publication_material  'SHELXL (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick 1993)'
_computing_structure_solution    'SHELXS (Sheldrick)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE STADI4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5614
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plates
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         .473
_refine_diff_density_min         -.390
_refine_diff_density_rms         .095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.176
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    'riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0332P)^2^+4.9312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1666
_refine_ls_wR_factor_obs         0.1111
_reflns_number_observed          2453
_reflns_number_total             4174
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om2373.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0332P)^2^+4.9312P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0332P)^2^+4.9312P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      '`P 21/c`'
_cod_database_code               4078327