Synthesis, Structural Trends, and Physical and Electronic Properties of the Reduced Molybdenum Oxides R4Mo4O11 (R = Nd-Tm and Y) Containing Infinite Chains of Trans-Edge-Shared Octahedral Clusters
P. Gall; N. Barrier; R. Gautier; P. Gougeon; Inorganic Chemistry 41 (2002) 2879–2885; doi:10.1021/ic011000i

data_4318001
_publ_section_title
;
 Synthesis, Structural Trends, and Physical and Electronic Properties of
 the Reduced Molybdenum Oxides R4Mo4O11 (R = Nd-Tm and Y) Containing
 Infinite Chains of Trans-Edge-Shared Octahedral Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2879
_journal_page_last               2885
_journal_paper_doi               10.1021/ic011000i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Mo4 O11 Sm4'
_chemical_formula_weight         1161.16
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                   10.8700(7)
_cell_length_b                   16.0957(14)
_cell_length_c                   5.7178(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1000.39(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3737
_diffrn_reflns_theta_full        41.97
_diffrn_reflns_theta_max         41.97
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    27.972
_exptl_crystal_density_diffrn    7.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_refine_diff_density_max         4.253
_refine_diff_density_min         -2.822
_refine_diff_density_rms         0.637
_refine_ls_extinction_coef       0.00098(5)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0277P)^2^+1.2345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                3105
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011000i_1.cif
_cod_data_source_block           sm4mo4o11
_cod_database_code               4318001