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_4313012
_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            'C48 H44 Cl Mn2 N5 O11'
_chemical_formula_weight         1012.21
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.910(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.144(6)
_cell_length_b                   18.737(10)
_cell_length_c                   23.949(13)
_cell_measurement_temperature    298(2)
_cell_volume                     4974(5)
_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 0.884
_diffrn_measured_fraction_theta_max 0.884
_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  0.3279
_diffrn_reflns_av_sigmaI/netI    0.6553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32482
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.4166
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          4.451
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                2319
_reflns_number_total             12314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020354m_2.cif
_cod_data_source_block           2(H2O)
_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_database_code               4313012