Dinuclear Manganese Complexes Containing Chiral 1,4,7-Triazacyclononane-Derived Ligands and Their Catalytic Potential for the Oxidation of Olefins, Alkanes, and Alcohols
Vladimir B. Romakh; Bruno Therrien; Georg Süss-Fink; Georgiy B. Shul'pin; Inorganic Chemistry 46 (2007) 1315–1331; doi:10.1021/ic061950+

data_4327218
_publ_contact_author
;
      Suess-Fink, Georg
      Institut de Chimie,
      Universit\'e de Neuch\^atel,
      Case postale 158,
      CH-2009 Neuch\^atel,
      Switzerland
;
_publ_contact_author_email       georg.suess-fink@unine.ch
_publ_contact_author_fax         '+41 32 718 2511'
_publ_contact_author_phone       '+41 32 718 2405'
_publ_section_title
;
 Dinuclear Manganese Complexes Containing Chiral
 1,4,7-Triazacyclononane-Derived Ligands and Their Catalytic Potential for
 the Oxidation of Olefins, Alkanes, and Alcohols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1315
_journal_page_last               1331
_journal_paper_doi               10.1021/ic061950+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C22 H50 Mn2 N6 O4, (P F6)3'
_chemical_formula_sum            'C22 H50 F18 Mn2 N6 O4 P3'
_chemical_formula_weight         1007.47
_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_temperature    173(2)
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_cell_volume                     8629(3)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.767
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker, N. & Stuart, D. (1983)'
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_exptl_crystal_F_000             4104
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5720
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_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2349
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_reflns_threshold_expression     >2sigma(I)
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