Decanuclear Manganese(III) Complexes with the [Mn~10~O~8~]^14+^ Core: Structural and Magnetochemical Characterization of [Mn~10~O~8~(O~2~CPh)~6~(chel)~8~] (chel = pic, dbm)
Eppley, Hilary J.; Aubin, Sheila M. J.; Streib, William E.; Bollinger, John C.; Hendrickson, David N.; Christou, George; Inorganic Chemistry 36 (1997) 109–115; doi:10.1021/ic9607548

data_5000312
_publ_section_title
;
 Decanuclear Manganese(III) Complexes with the [Mn~10~O~8~]^14+^ Core:
 Structural and Magnetochemical Characterization of
 [Mn~10~O~8~(O~2~CPh)~6~(chel)~8~] (chel = pic, dbm)
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              109
_journal_page_last               115
_journal_paper_doi               10.1021/ic9607548
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C111 H82 Cl6 Mn10 N6 O36'
_chemical_formula_weight         2837.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                109.82(2)
_cell_angle_beta                 97.75(2)
_cell_angle_gamma                111.66(2)
_cell_formula_units_Z            1
_cell_length_a                   14.892(6)
_cell_length_b                   15.537(6)
_cell_length_c                   14.697(6)
_cell_measurement_temperature    108(2)
_cell_volume                     2838.7(20)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1948
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14810
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.299
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1430
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.297
_refine_ls_goodness_of_fit_obs   1.661
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.289
_refine_ls_restrained_S_obs      1.594
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_obs          0.0888
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_wR_factor_all         0.1946
_refine_ls_wR_factor_obs         0.1657
_reflns_number_observed          3678
_reflns_number_total             7405
_reflns_observed_criterion       >2sigma(I)
_cod_database_code               5000312