Binuclear Manganese Compounds of Potential Biological Significance. 1. Syntheses and Structural, Magnetic, and Electrochemical Properties of Dimanganese(II) and -(II,III) Complexes of a Bridging Unsymmetrical Phenolate Ligand
Lionel Dubois; Dao-Feng Xiang; Xian-Shi Tan; Jacques Pécaut; Peter Jones; Stéphane Baudron; Laurent Le Pape; Jean-Marc Latour; Carole Baffert; Sylvie Chardon-Noblat; Marie-Noëlle Collomb; Alain Deronzier; Inorganic Chemistry 42 (2003) 750–760; doi:10.1021/ic020354m

data_4313013
_publ_section_title
;
 Binuclear Manganese Compounds of Potential Biological Significance. 1.
 Syntheses and Structural, Magnetic, and Electrochemical Properties of
 Dimanganese(II) and -(II,III) Complexes of a Bridging Unsymmetrical
 Phenolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              750
_journal_page_last               760
_journal_paper_doi               10.1021/ic020354m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H44 Cl2 Mn2 N5 O15'
_chemical_formula_weight         991.56
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.305(2)
_cell_length_b                   10.9625(11)
_cell_length_c                   20.603(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4330.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19036
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         9690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.138
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4348
_reflns_number_total             9690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020354m_3.cif
_cod_data_source_block           3(H20)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4331.0(8)
_cod_database_code               4313013