(6-Acetoxy-2-acetylphenyl-κ^2^<i>C</i>^1^,<i>O</i>^1^)tetracarbonylmanganese(I)
Fester, Victor D.; Main, Lyndsay; Nicholson, Brian K.; Acta Crystallographica Section E 63 (2007) m2655–m2655; doi:10.1107/S1600536807047605

data_2215899
_publ_section_title
(6-Acetoxy-2-acetylphenyl-\k^2^<i>C</i>^1^,<i>O</i>^1^)tetracarbonylmanganese(I)
_journal_coeditor_code           FJ2041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2655
_journal_page_last               m2655
_journal_paper_doi               10.1107/S1600536807047605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C10 H9 O3) (C O)4]'
_chemical_formula_moiety         'C14 H9 Mn O7'
_chemical_formula_sum            'C14 H9 Mn O7'
_chemical_formula_weight         344.15
_chemical_name_common
;
Orthomanganated 3-acetylacetophenone
;
_chemical_name_systematic
;
(6-Acetoxy-2-acetylphenyl-\k^2^C^1^,O^1^)tetracarbonylmanganese(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.594(3)
_cell_angle_beta                 67.663(3)
_cell_angle_gamma                68.422(3)
_cell_formula_units_Z            2
_cell_length_a                   9.306(2)
_cell_length_b                   9.635(2)
_cell_length_c                   9.954(2)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     740.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9684
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2730
_reflns_number_total             2988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2041.cif
_cod_data_source_block           I
_cod_database_code               2215899
_cod_database_fobs_code          2215899