Electrochemical Study of Manganese and Rhenium Arene Complexes (C6R6)M(CO)3+(R = Me, Et)§
Dai, Wei; Kim, Sang Bok; Pike, Robert D.; Cahill, Christopher L.; Sweigart, Dwight A.; Organometallics 29 (2010) 5173–; doi:10.1021/om100350e

data_4066206
_publ_section_title
;
 Electrochemical Study of Manganese and Rhenium Arene Complexes
 (C6R6)M(CO)3+(R = Me, Et)&#x00A7;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5173
_journal_paper_doi               10.1021/om100350e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C20 H20 B4 F4 Mn2 O4'
_chemical_formula_weight         553.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.9357(18)
_cell_length_b                   14.007(3)
_cell_length_c                   17.480(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2187.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18886
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.215
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.157(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                4572
_reflns_number_total             5297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100350e_si_002.cif
_cod_data_source_block           kim9s
_cod_database_code               4066206