Incorporation of μ~3~-CO~3~ into an Mn^III^/Mn^IV^ Mn~12~ cluster: {[(cyclam)Mn^IV^(μ-O)~2~Mn^III^(H~2~O)(μ-OH)]~6~(μ~3~-CO~3~)~2~}Cl~8~·24H~2~O
Levaton, Ben B.; Olmstead, Marilyn M.; Acta Crystallographica Section E 66 (2010) m1226–m1227; doi:10.1107/S1600536810034999

data_2227330
_publ_section_title
;
 Incorporation of \m~3~-CO~3~ into an Mn^III^/Mn^IV^ Mn~12~ cluster:
 {[(cyclam)Mn^IV^(\m-O)~2~Mn^III^(H~2~O)(\m-OH)]~6~(\m~3~-CO~3~)~2~}Cl~8~&#x00B7;24H~2~O
;
_journal_coeditor_code           CI5168
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1226
_journal_page_last               m1227
_journal_paper_doi               10.1107/S1600536810034999
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn12 (C O3)2 O12 (O H)6 (C10 H24 N4)6 (H2 O)6] Cl8, 24H2 O'
_chemical_formula_moiety         'C62 H162 Mn12 N24 O30 8+, 8(Cl -), 24(H2 O)'
_chemical_formula_sum            'C62 H210 Cl8 Mn12 N24 O54'
_chemical_formula_weight         3099.42
_chemical_name_systematic
;
hexaaquadi-\m~3~-carbonato-hexacyclamhexa-\m~2~-hydroxido-dodeca-\m~2~-oxido-
hexamanganese(IV)hexamanganese(III) octachloride tetracosahydrate
;
_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                90.707(6)
_cell_angle_beta                 114.523(7)
_cell_angle_gamma                115.128(7)
_cell_formula_units_Z            1
_cell_length_a                   15.2421(15)
_cell_length_b                   15.5037(15)
_cell_length_c                   17.1306(17)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.6
_cell_volume                     3245.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40135
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14856
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                10648
_reflns_number_total             14856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5168.cif
_cod_data_source_block           I
_cod_original_cell_volume        3245.8(6)
_cod_database_code               2227330
_cod_database_fobs_code          2227330