Lanthanide-Transition-Metal Carbonyl Complexes. 1. Syntheses and Structures of Ytterbium(II) Solvent-Separated Ion Pairs and Isocarbonyl Polymeric Arrays of Tetracarbonylcobaltate
Christine E. Plečnik; Shengming Liu; Jianping Liu; Xuenian Chen; Edward A. Meyers; Sheldon G. Shore; Inorganic Chemistry 41 (2002) 4936–4943; doi:10.1021/ic020254g

data_4318521
_publ_section_title
;
 Lanthanide-Transition-Metal Carbonyl Complexes. 1. Syntheses and
 Structures of Ytterbium(II) Solvent-Separated Ion Pairs and Isocarbonyl
 Polymeric Arrays of Tetracarbonylcobaltate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4943
_journal_paper_doi               10.1021/ic020254g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C43 H35 Co2 N7 O8 Yb'
_chemical_formula_weight         1068.68
_chemical_name_common            '[Yb(Pyr)6][Co(CO)4]2.Pyr'
_chemical_name_systematic
;
 hexa(pyridine)ytterbium(II) tetracarbonylcobaltate pyridine
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1710(10)
_cell_length_b                   11.9250(10)
_cell_length_c                   33.9780(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    173(2)
_cell_volume                     4508.4(6)
_computing_cell_refinement       'DENZO (Otwinowsky & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowsky & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30674
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+4.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                6534
_reflns_number_total             7977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic02054g_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318521