HfMoSb4, the first nonmetallic early transition metal antimonide
Derakhshan, Shahab; Kleinke, Katja M.; Dashjav, Enkhtsetseg; Kleinke, Holger; Chemical Communications  (2004) 2428–2429; doi:10.1039/b409225b

data_7111421
_publ_section_title
;
 HfMoSb4, the first nonmetallic early transition metal antimonide
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2428
_journal_page_last               2429
_journal_paper_doi               10.1039/b409225b
_journal_year                    2004
_chemical_formula_sum            'Hf Mo Sb4'
_chemical_formula_weight         761.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 119.895(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.321(3)
_cell_length_b                   3.6475(9)
_cell_length_c                   8.393(2)
_cell_measurement_temperature    293(2)
_cell_volume                     273.92(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1441
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    40.447
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic shaped'
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         4.539
_refine_diff_density_min         -3.288
_refine_diff_density_rms         0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                429
_reflns_number_total             645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409225bsup1.cif
_cod_data_source_block           HfMoSb4
_cod_original_cell_volume        273.91(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7111421