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_4313011
_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            'C39.25 H45 Cl Mn2 N5 O10.25'
_chemical_formula_weight         896.13
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9215(6)
_cell_length_b                   20.2318(12)
_cell_length_c                   19.1354(12)
_cell_measurement_temperature    298(2)
_cell_volume                     4191.7(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27002
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.129
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          5596
_reflns_number_total             10220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020354m_1.cif
_cod_data_source_block           1(CH3OH)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313011