Sodium [1,2-bis(2-methyl-2-oxopropanamido)benzene](tetrahydrofuran)manganese(III) methanol solvate
Berggren, Gustav; Anderlund, Magnus F.; Magnuson, Ann; Åkermark, Björn; Eriksson, Lars; Acta Crystallographica Section E 61 (2005) m1169–m1171; doi:10.1107/S1600536805015230

data_2205984
_publ_section_title
;
 Sodium
 [1,2-bis(2-methyl-2-oxopropanamido)benzene](tetrahydrofuran)manganese(III)
 methanol solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1169
_journal_page_last               m1171
_journal_paper_doi               10.1107/S1600536805015230
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na [Mn (C14 H16 N2 O4) (C4 H8 O)], C H4 O'
_chemical_formula_moiety         'C19 H28 Mn N2 Na O6'
_chemical_formula_sum            'C19 H28 Mn N2 Na O6'
_chemical_formula_weight         458.33
_chemical_name_systematic
;
Sodium
[1,2-bis(2-methyl-2-oxopropanamido)benzene](tetrahydrofuran)manganese(III)
methanol solvate
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   10.8281(19)
_cell_length_b                   10.8281(19)
_cell_length_c                   19.043(4)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     2232.7(7)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Area-detector \f'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12516
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            red_brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details 'Flack (1983), 1710 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.036(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0442P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                3340
_reflns_number_total             3949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6072.cif
_cod_data_source_block           I
_cod_original_cell_volume        2232.8(7)
_cod_database_code               2205984
_cod_database_fobs_code          2205984