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_4060199
_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 H28 Co4 O14 Yb'
_chemical_formula_weight         937.21
_chemical_name_common
'Bis(diethylether)(tetrahydrofuran)ytterbium undecacarbon'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.108(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1607(10)
_cell_length_b                   16.3616(10)
_cell_length_c                   17.4351(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    200(2)
_cell_volume                     3159.3(4)
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17890
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+14.4499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3582
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060199