Synthesis and Physical Properties of Pentamethylmanganocene, (C5Me5)Mn(C5H5), and the Inclusion Compounds [(C5Me5)2Yb]2[(C5H5)2M] (Where M = V, Cr, Fe, Co)
Walter, Marc D.; Burns, Carol J.; Matsunaga, Phillip T.; Smith, Michael E.; Andersen, Richard A.; Organometallics 35 (2016) 3488–; doi:10.1021/acs.organomet.6b00554

data_4088904
_publ_section_title
;
 Synthesis and Physical Properties of Pentamethylmanganocene,
 (C5Me5)Mn(C5H5), and the Inclusion Compounds [(C5Me5)2Yb]2[(C5H5)2M]
 (Where M = V, Cr, Fe, Co)
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3488
_journal_paper_doi               10.1021/acs.organomet.6b00554
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C50 H70 Co Yb2'
_chemical_formula_weight         1076.07
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.286(2)
_cell_length_b                   21.286(2)
_cell_length_c                   19.703(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     8927.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2906
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    4.555
_exptl_absorpt_correction_T_max  0.3419
_exptl_absorpt_correction_T_min  0.2507
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+30.8319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2278
_reflns_number_total             2906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00554_si_002.cif
_cod_data_source_block           '[(C5H5)2Yb]2(Cp2Co]'
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4088904