σ- vs π-Bonding in Manganese(II) Allyl Complexes
Engerer, Laura K.; Carlson, Christin N.; Hanusa, Timothy P.; Brennessel, William W.; Young, Victor G.; Organometallics 31 (2012) 6131–; doi:10.1021/om300478v

data_4079092
_publ_section_title
;
 \s- vs \p-Bonding in Manganese(II) Allyl Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6131
_journal_paper_doi               10.1021/om300478v
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H84 K2 Mn Si8'
_chemical_formula_sum            'C36 H84 K2 Mn Si8'
_chemical_formula_weight         874.89
_chemical_name_common            02132
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.653(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.046(2)
_cell_length_b                   10.253(2)
_cell_length_c                   44.850(7)
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    173(2)
_cell_volume                     5502.0(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0692
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            18806
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         18806
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+12.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                17067
_reflns_number_total             18806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300478v_si_002.cif
_cod_data_source_block           02132
_cod_original_cell_volume        5502(1)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4079092