Lanthanide-Transition-Metal Carbonyl Complexes: New [Co4(CO)11]2- Clusters and Lanthanide(II) Isocarbonyl Polymeric Arrays
Christine E. Plečnik; Shengming Liu; Xuenian Chen; Edward A. Meyers; Sheldon G. Shore; Journal of the American Chemical Society 126 (2004) 204–213; doi:10.1021/ja0304852

data_4060197
_publ_section_title
;
Lanthanide-Transition-Metal Carbonyl Complexes: New
[Co4(CO)11]2- Clusters and Lanthanide(II) Isocarbonyl Polymeric Arrays
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              204
_journal_page_last               213
_journal_paper_doi               10.1021/ja0304852
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C23 H30 Co4 O14 Yb'
_chemical_formula_weight         939.26
_chemical_name_common
'Tris(diethylether)ytterbium undecacarbonyl(tetracobalt)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3884(10)
_cell_length_b                   19.5173(10)
_cell_length_c                   19.9185(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6371.1(6)
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega at 55/-55'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32382
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.2116
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+1.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3891
_reflns_number_total             5629
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4060197