Mn~2.4Mo6O9: First Example of Empty Twin Chains of Edge-Sharing M6 Octahedra in Transition Metal Cluster Chemistry
Nicolas Barrier; Patrick Gougeon; Richard Retoux; Henri Leligny; Inorganic Chemistry 42 (2003) 1734–1738; doi:10.1021/ic0260365

data_4313287
_publ_section_title
;
 Mn~2.4Mo6O9: First Example of Empty Twin Chains of Edge-Sharing M6
 Octahedra in Transition Metal Cluster Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1734
_journal_page_last               1738
_journal_paper_doi               10.1021/ic0260365
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Mn2.44 Mo6 O9'
_chemical_formula_weight         853.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.4824(2)
_cell_length_b                   2.8273(2)
_cell_length_c                   17.3283(2)
_cell_measurement_temperature    293(2)
_cell_volume                     807.51(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19781
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    12.711
_exptl_crystal_density_diffrn    7.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_refine_diff_density_max         2.695
_refine_diff_density_min         -2.818
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       0.00290(19)
_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   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+18.1011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                2244
_reflns_number_total             2486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260365si20021120_093411.cif
_cod_data_source_block           new
_cod_database_code               4313287