Synthesis and Structure of Heterospin Compounds Based on the [Mn6(O)2Piv10]- Cluster Unit and Nitroxide
Victor Ovcharenko; Elena Fursova; Galina Romanenko; Vladimir Ikorskii; Inorganic Chemistry 43 (2004) 3332–3334; doi:10.1021/ic049859y

data_4311076
_publ_section_title
;
 Synthesis and Structure of Heterospin Compounds Based on the
 [Mn6(O)2Piv10]- Cluster Unit and Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3332
_journal_page_last               3334
_journal_paper_doi               10.1021/ic049859y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H110 Mn6 O27'
_chemical_formula_weight         1689.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   14.231(2)
_cell_length_b                   23.048(4)
_cell_length_c                   27.494(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9018(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36947
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.880
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00013(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.247
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+3.9504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5652
_reflns_number_total             6522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049859ysi20040203_080612_4.cif
_cod_data_source_block           furs
_cod_database_code               4311076