Redetermination of bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Suckert, Stefan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m620–; doi:10.1107/S1600536813028614

data_2238814
_publ_section_title
;
 Redetermination of
 bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_journal_coeditor_code           WM2774
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m620
_journal_paper_doi               10.1107/S1600536813028614
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C5 H7 O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H22 Mn N2 O4'
_chemical_formula_sum            'C22 H22 Mn N2 O4'
_chemical_formula_weight         433.36
_chemical_name_systematic
Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8353(7)
_cell_length_b                   10.2260(4)
_cell_length_c                   12.6532(4)
_cell_measurement_reflns_used    17733
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_cell_volume                     2048.96(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14233
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1742
_reflns_number_total             2007
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2774.cif
_cod_data_source_block           I
_cod_database_code               2238814