Neutron Diffraction Study of [H4Co4(C5Me4Et)4], a Tetrahedral Metal Cluster Complex with Four Face-Bridging Hydride Ligands
Robert Bau; Nam N. Ho; Joerg J. Schneider; Sax A. Mason; Garry J. McIntyre; Inorganic Chemistry 43 (2004) 555–558; doi:10.1021/ic030275q

data_4310386
_publ_section_title
;
 Neutron Diffraction Study of [H4Co4(C5Me4Et)4], a Tetrahedral Metal
 Cluster Complex with Four Face-Bridging Hydride Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              555
_journal_page_last               558
_journal_paper_doi               10.1021/ic030275q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C88 H144 Co16'
_chemical_formula_weight         2144.00
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.979(2)
_cell_length_b                   10.9240(10)
_cell_length_c                   34.406(2)
_cell_measurement_temperature    20(2)
_cell_volume                     8260.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.710
_diffrn_measured_fraction_theta_max 0.710
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Institut Laue-Langevin, VIVALDI'
_diffrn_radiation_type           'neutron beam'
_diffrn_radiation_wavelength     1.32010
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24527
_diffrn_reflns_theta_full        38.98
_diffrn_reflns_theta_max         38.98
_diffrn_reflns_theta_min         4.03
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00000(4)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          2.453
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+343.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                3779
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030275q.cif
_cod_data_source_block           max4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C88 Co16 H144'
_cod_database_code               4310386