Crystal Structure and Physical Properties of the New Antimonide Hf3Cu2Ge3.58Sb1.42
Guch, Mykhailo; Sankar, Cheriyedath Raj; Assoud, Abdeljalil; Kleinke, Holger; Chemistry of Materials 22 (2010) 6433–; doi:10.1021/cm102632a

data_4000921
_publ_section_title
;
 Crystal Structure and Physical Properties of the New Antimonide
 Hf3Cu2Ge3.58Sb1.42
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6433
_journal_paper_doi               10.1021/cm102632a
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Cu2 Ge3.58 Hf3 Sb1.42'
_chemical_formula_weight         1095.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   3.8023(6)
_cell_length_b                   3.8023(6)
_cell_length_c                   24.575(4)
_cell_measurement_temperature    298(2)
_cell_volume                     355.29(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2670
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    69.563
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   APEX2
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    10.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             921.2
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.388
_refine_ls_extinction_coef       0.0020(2)
_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   1.257
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+4.4443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                383
_reflns_number_total             395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm102632a_si_001.cif
_cod_data_source_block           Hf3Cu2Ge358Sb142
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               4000921