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_4066207
_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_moiety         'C42 H60 O6 Re2, F12 P2'
_chemical_formula_sum            'C42 H60 F12 O6 P2 Re2'
_chemical_formula_weight         1323.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 130.666(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.922(5)
_cell_length_b                   23.118(5)
_cell_length_c                   13.913(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4860(2)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       '\w and \y'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45814
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  0.6279
_exptl_absorpt_correction_T_min  0.4268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.841
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0835P)^2^+90.8229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                5535
_reflns_number_total             6864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100350e_si_002.cif
_cod_data_source_block           c2onc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4066207