Tuning the metal-based redox potentials of manganese cis,cis-1,3,5-triaminocyclohexane complexes
Lewis, Elizabeth A.; Lindsay Smith, John R.; Walton, Paul H.; Archibald, Stephen J.; Foxon, Simon P.; Giblin, Gerard M. P.; Journal of the Chemical Society, Dalton Transactions  (2001) 1159–; doi:10.1039/b102103f

data_7010678
_publ_contact_author
; Paul H Walton
Department of Chemistry
University of York
Heslington
York
YO10 5DD
UK
;
_publ_section_title
;
 Tuning the metal-based redox potentials of manganese
 cis,cis-1,3,5-triaminocyclohexane complexes
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1159
_journal_paper_doi               10.1039/b102103f
_journal_year                    2001
_chemical_formula_moiety         '(C27 H24 Mn N3 O3), (P F6)'
_chemical_formula_sum            'C27 H24 F6 Mn N3 O3 P'
_chemical_formula_weight         638.40
_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                 126.725(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.598(13)
_cell_length_b                   7.8891(12)
_cell_length_c                   22.623(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.47
_cell_measurement_theta_min      11.10
_cell_volume                     5235(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Rigaku-AFC6S
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_sigmaI/netI    0.2450
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.2395
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                1720
_reflns_number_total             4508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102103f.txt
_cod_data_source_block           mnanis
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010678