Bis{μ-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-κ<i>O</i>)manganese(III)] dihydrate
Thampidas, V. S; Radhakrishnan, T.; Pike, Robert D.; Acta Crystallographica Section E 64 (2008) m150–m151; doi:10.1107/S160053680706446X

data_2217101
_publ_section_title
;Bis{\m-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-\k<i>O</i>)manganese(III)]
 dihydrate
;
_journal_coeditor_code           HJ2002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m150
_journal_page_last               m151
_journal_paper_doi               10.1107/S160053680706446X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C18 H18 N2 O2)2 (C7 H5 O2)2], 2H2 O'
_chemical_formula_moiety         'C50 H46 Mn2 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C50 H50 Mn2 N4 O10'
_chemical_formula_weight         976.82
_chemical_name_systematic
;
Bis{\m-2,2'-[1,1'-(ethane-1,2-
diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-\kO)manganese(III)]
dihydrate
;
_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                 103.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9376(4)
_cell_length_b                   12.3983(4)
_cell_length_c                   13.8470(4)
_cell_measurement_reflns_used    218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3
_cell_measurement_theta_min      9.6
_cell_volume                     2157.91(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21968
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.326
_exptl_absorpt_correction_T_max  0.8566
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0388P)^2^+0.9845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3465
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2157.91(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2217101
_cod_database_fobs_code          2217101