A trinuclear mixed-valence manganese carboxylate: tris(acetic acid-κ<i>O</i>)-μ~3~-oxo-hexakis(μ~2~-trichloroacetato-κ^2^<i>O</i>:<i>O</i>')trimanganese(II,III,III)
Lis, Tadeusz; Kinzhybalo, Vasyl; Zieba, Krzysztof; Acta Crystallographica Section E 61 (2005) m2382–m2384; doi:10.1107/S1600536805033416

data_2207157
_publ_section_title
;A trinuclear mixed-valence manganese carboxylate: tris(acetic
 acid-\k<i>O</i>)-\m~3~-oxo-hexakis(\m~2~-trichloroacetato-\k^2^<i>O</i>:<i>O</i>')trimanganese(II,III,III)
;
_journal_coeditor_code           BT6762
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2382
_journal_page_last               m2384
_journal_paper_doi               10.1107/S1600536805033416
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn3 (C2 Cl3 O2)6 O (C2 H4 O2)3]'
_chemical_formula_moiety         'C18 H12 Cl18 Mn3 O19'
_chemical_formula_sum            'C18 H12 Cl18 Mn3 O19'
_chemical_formula_weight         1335.20
_chemical_name_systematic
;
tris(acetic acid-\kO)-\m~3~-oxo-hexakis(\m~2~-trichloroacetato-
\k^2^O:O')trimanganese(II,III,III)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.01(3)
_cell_angle_beta                 79.45(3)
_cell_angle_gamma                65.94(3)
_cell_formula_units_Z            2
_cell_length_a                   10.121(3)
_cell_length_b                   10.424(3)
_cell_length_c                   22.891(5)
_cell_measurement_reflns_used    18242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      0
_cell_volume                     2165.8(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material
;
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30649
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      1.943
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0043P)^2^+12.065P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                8642
_reflns_number_total             9906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6762.cif
_cod_data_source_block           I
_cod_database_code               2207157
_cod_database_fobs_code          2207157