Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(pyridine-κ<i>N</i>)(thiocyanato-κ<i>N</i>)manganese(III): a redetermination using data from a single crystal
Suckert, Stefan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m657–; doi:10.1107/S1600536813030407

data_2238837
_publ_section_title
;
 Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(pyridine-\k<i>N</i>)(thiocyanato-\k<i>N</i>)manganese(III):
 a redetermination using data from a single crystal
;
_journal_coeditor_code           BT6942
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m657
_journal_paper_doi               10.1107/S1600536813030407
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C5 H7 O2)2 (N C S) (C5 H5 N)]'
_chemical_formula_moiety         'C16 H19 Mn N2 O4 S'
_chemical_formula_sum            'C16 H19 Mn N2 O4 S'
_chemical_formula_weight         390.33
_chemical_name_systematic
Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(pyridine-\k<i>N</i>)(thiocyanato-\k<i>N</i>)manganese(III)
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                   13.8803(6)
_cell_length_b                   8.3195(5)
_cell_length_c                   15.9035(7)
_cell_measurement_reflns_used    6523
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.85
_cell_volume                     1836.49(16)
_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)'
_computing_publication_material
'SHELXL97 (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scan'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6523
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1718
_exptl_crystal_size_mid          0.1350
_exptl_crystal_size_min          0.0926
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'Flack (1983), 1086 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0294P)^2^+0.9669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2090
_reflns_number_total             2267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6942.cif
_cod_data_source_block           I
_cod_database_code               2238837