Tetraethylammonium tri-μ-phenolato-bis[tricarbonylmanganate(I)]
McNeese, Timothy J.; Pike, Robert D.; Acta Crystallographica Section E 67 (2011) m1150–; doi:10.1107/S1600536811029266

data_2230993
_publ_section_title
;
 Tetraethylammonium tri-\m-phenolato-bis[tricarbonylmanganate(I)]
;
_journal_coeditor_code           BG2415
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1150
_journal_paper_doi               10.1107/S1600536811029266
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H20 N) [Mn2 (C6 H5 O)3 (C O)6]'
_chemical_formula_moiety         'C8 H20 N +, C24 H15 Mn2 O9 -'
_chemical_formula_sum            'C32 H35 Mn2 N O9'
_chemical_formula_weight         687.49
_chemical_name_systematic
;
Tetraethylammonium tri-\m-phenolato-bis[tricarbonylmanganate(I)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   18.6831(4)
_cell_length_b                   9.2037(2)
_cell_length_c                   18.5999(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      3.35
_cell_volume                     3198.32(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30613
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.880
_exptl_absorpt_correction_T_max  0.2289
_exptl_absorpt_correction_T_min  0.1478
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.570
_refine_ls_abs_structure_details 'Flack (1983), <b>1874 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.051(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                4660
_reflns_number_total             4817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2415.cif
_cod_data_source_block           I
_cod_database_code               2230993
_cod_database_fobs_code          2230993