Crystal structure and physical properties of the new silicide Hf4CuSi4 with planar CuSi4 rectangles
Guch, Mykhailo; Assoud, Abdeljalil; Kleinke, Holger; Journal of Materials Chemistry 20 (2010) 4356–; doi:10.1039/c0jm00066c

data_7213544
_publ_section_title
;
 Crystal structure and physical properties of the new silicide Hf4CuSi4
 with planar CuSi4 rectangles
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4356
_journal_paper_doi               10.1039/c0jm00066c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'Cu Hf4 Si4'
_chemical_formula_weight         889.86
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6945(8)
_cell_length_b                   3.7498(3)
_cell_length_c                   8.6531(7)
_cell_measurement_temperature    296(2)
_cell_volume                     295.76(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1166
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    74.129
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    9.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.029
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.611
_refine_ls_extinction_coef       0.0062(3)
_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   1.228
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                500
_reflns_number_total             510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm00066csup1.cif
_cod_data_source_block           Hf4CuSi4
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7213544