Biologically relevant mono- and di-nuclear manganese ii/iii/iv complexes of mononegative pentadentate ligandsElectronic supplementary information (ESI) available: The ESI mass spectra of 1 at various tube-lens potentials. See http://www.rsc.org/suppdata/dt/b3/b300823a/
Baffert, Carole; Collomb, Marie-Nöelle; Deronzier, Alain; Kjærgaard-Knudsen, Sanne; Latour, Jean-Marc; Lund, Kirsten H.; McKenzie, Christine J.; Mortensen, Martin; Nielsen, Lars Preuss; Thorup, Niels; Dalton Transactions  (2003) 1765–; doi:10.1039/b300823a

data_7012754
_publ_section_title
;
 Biologically relevant mono- and di-nuclear manganese ii/iii/iv
 complexes of mononegative pentadentate ligandsElectronic supplementary
 information (ESI) available: The ESI mass spectra of 1 at various
 tube-lens potentials. See http://www.rsc.org/suppdata/dt/b3/b300823a/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1765
_journal_paper_doi               10.1039/b300823a
_journal_year                    2003
_chemical_formula_moiety         'C34 H46 Mn2 N8 O6 (Cl O4)2'
_chemical_formula_sum            'C34 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         971.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXTL  Ver. 5.10 cif'
_cell_angle_alpha                69.825(10)
_cell_angle_beta                 85.749(10)
_cell_angle_gamma                78.412(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3686(9)
_cell_length_b                   9.8838(11)
_cell_length_c                   13.1867(14)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.973
_cell_volume                     1002.9(2)
_computing_cell_refinement       'SMART 5.054 (Bruker-AXS, 1999)'
_computing_data_collection       'SMART 5.054 (Bruker-AXS, 1999)'
_computing_data_reduction        'SAINT 6.02a (Bruker-AXS, 2000)'
_computing_molecular_graphics
;
'SHELXTL 5.10 (Bruker-AXS, 1997) and PLATON (Spek, 1990)'
;
_computing_publication_material
;
'SHELXTL 5.10 (Bruker-AXS, 1997) and PLATON (Spek, 1990)' 
;
_computing_structure_refinement  'SHELXTL 5.10 (Bruker-AXS, 1997)'
_computing_structure_solution    'SHELXTL 5.10 (Bruker-AXS, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens/Bruker SMART 1K'
_diffrn_measurement_method       'omega scan, frame data integration'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10572
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS ver 2.03 (SHeldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_exptl_crystal_preparation
;
'crystallized from aqueous solution'
;
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3606
_reflns_number_total             4106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300823a.txt
_cod_data_source_block           cm6k
_cod_original_cell_volume        1002.92(19)
_cod_database_code               7012754