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_4088905
_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            'C15 H20 Mn'
_chemical_formula_weight         255.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.645(15)
_cell_angle_beta                 96.985(18)
_cell_angle_gamma                118.493(18)
_cell_formula_units_Z            2
_cell_length_a                   7.865(2)
_cell_length_b                   8.2036(15)
_cell_length_c                   12.163(2)
_cell_measurement_reflns_used    1375
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.1
_cell_volume                     653.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1696
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.7776
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0587P)^2^+0.4483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1593
_reflns_number_total             1696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00554_si_002.cif
_cod_data_source_block           (C5Me5)Mn(C5H5)
_cod_original_cell_volume        653.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088905