(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')aqua[2-(2-nitrophenoxy)-<i>N</i>'-(2-oxidobenzylidene-κ<i>O</i>)acetohydrazidato-κ^2^<i>O</i>,<i>N</i>']manganese(III)
Xiao, Zi-Jing; Acta Crystallographica Section E 65 (2009) m986–; doi:10.1107/S1600536809028177

data_2222674
_publ_section_title
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')aqua[2-(2-nitrophenoxy)-<i>N</i>'-(2-oxidobenzylidene-\k<i>O</i>)acetohydrazidato-\k^2^<i>O</i>,<i>N</i>']manganese(III)
_journal_coeditor_code           FJ2221
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m986
_journal_paper_doi               10.1107/S1600536809028177
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C15 H11 N3 O5) (C5 H7 O2) (H2 O)]'
_chemical_formula_moiety         'C20 H20 Mn N3 O8'
_chemical_formula_sum            'C20 H20 Mn N3 O8'
_chemical_formula_weight         485.33
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')aqua[2-(2-nitrophenoxy)-<i>N</i>'-
(2-oxidobenzylidene-\k<i>O</i>)acetohydrazidato-\
\k^2^<i>O</i>,<i>N</i>']manganese(III)
;
_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                 92.725(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5217(6)
_cell_length_b                   13.9263(10)
_cell_length_c                   17.6311(10)
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.31
_cell_volume                     2090.0(2)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL98 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS98 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max_lt       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^)+(0.042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3155
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2221.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222674
_cod_database_fobs_code          2222674