(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')aqua[salicylaldehyde nicotinoylhydrazonato(2{-})-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(III)
Wang, Zeng-You; Liu, Shi-Xiong; Fu, Zhong-Wu; Acta Crystallographica Section E 64 (2008) m371–m372; doi:10.1107/S1600536807060734

data_2217689
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')aqua[salicylaldehyde
 nicotinoylhydrazonato(2{-})-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(III)
;
_journal_coeditor_code           XU2362
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m371
_journal_page_last               m372
_journal_paper_doi               10.1107/S1600536807060734
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C13 H9 N3 O2) (C5 H7 O2) (H2 O)]'
_chemical_formula_moiety         'C18 H18 Mn N3 O5'
_chemical_formula_sum            'C18 H18 Mn N3 O5'
_chemical_formula_weight         411.29
_chemical_name_systematic
;
(Acetylacetonato-\k^2^O,O')aqua[salicylaldehyde
nicotinoylhydrazonato(2-)-\k^3^O,N,O']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                 106.798(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.462(2)
_cell_length_b                   9.5286(18)
_cell_length_c                   11.529(3)
_cell_measurement_reflns_used    17468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.24
_cell_volume                     1836.4(6)
_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, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17468
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.056P)^2^+0.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3380
_reflns_number_total             4203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217689
_cod_database_fobs_code          2217689