Ligand Displacement from TpMn(CO)2L Complexes: A Large Rate Enhancement in Comparison to the CpMn(CO)2L Analogues
Swennenhuis, Bert H. G.; Poland, Ross; DeYonker, Nathan J.; Webster, Charles Edwin; Darensbourg, Donald J.; Bengali, Ashfaq A.; Organometallics 30 (2011) 3054–; doi:10.1021/om200161g

data_4064533
_publ_section_title
;
 Ligand Displacement from TpMn(CO)2L Complexes: A Large Rate Enhancement
 in Comparison to the CpMn(CO)2L Analogues
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3054
_journal_paper_doi               10.1021/om200161g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C12 H10 B Mn N6 O3'
_chemical_formula_weight         352.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.3823(7)
_cell_length_b                   11.3823(7)
_cell_length_c                   7.8487(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      2.69
_cell_volume                     880.62(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9672
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0429P)^2^+0.3148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1135
_reflns_number_total             1254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200161g_si_002.cif
_cod_data_source_block           rp009_0m
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4064533