Bis[(trimethylsilyl)methyl]manganese: Structural Variations of Its Solvent-Free and TMEDA-, Pyridine-, and Dioxane-Complexed Forms
Alberola, Antonio; Blair, Victoria L.; Carrella, Luca M.; Clegg, William; Kennedy, Alan R.; Klett, Jan; Mulvey, Robert E.; Newton, Sean; Rentschler, Eva; Russo, Luca; Organometallics 28 (2009) 2112–; doi:10.1021/om801135d

data_4068863
_publ_section_title
;
 Bis[(trimethylsilyl)methyl]manganese: Structural Variations of Its
 Solvent-Free and TMEDA-, Pyridine-, and Dioxane-Complexed Forms
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2112
_journal_paper_doi               10.1021/om801135d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C18 H32 Mn N2 Si2'
_chemical_formula_weight         387.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                101.911(4)
_cell_angle_beta                 110.874(4)
_cell_angle_gamma                103.379(4)
_cell_formula_units_Z            4
_cell_length_a                   12.3232(6)
_cell_length_b                   12.5823(6)
_cell_length_c                   16.7053(6)
_cell_measurement_reflns_used    22467
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.49
_cell_volume                     2232.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Oxford Xcalibur S'
_diffrn_measurement_method       'omega scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.17 (release 11-02-2008 CrysAlis171 .NET)
(compiled Feb 11 2008,09:33:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+7.2157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                8658
_reflns_number_total             11882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om801135d_si_001.cif
_cod_data_source_block           grem26
_cod_original_cell_volume        2232.51(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068863