Hf27Si6P10, a novel metal-rich compound with P2 groups
Huang, Chang-Cang; Neuhausen, Jörg; Tremel, Wolfgang; Chemical Communications  (2000) 17–; doi:10.1039/a906873b

data_7110750
_publ_section_title
;
 Hf27Si6P10, a novel metal-rich compound with P2 groups
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              17
_journal_paper_doi               10.1039/a906873b
_journal_year                    2000
_chemical_formula_sum            'Hf27 P8 Si8'
_chemical_formula_weight         5291.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m 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            2
_cell_length_a                   3.5730(7)
_cell_length_b                   18.623(4)
_cell_length_c                   23.081(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1535.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1443
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    91.464
_exptl_crystal_density_diffrn    11.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_refine_diff_density_max         4.408
_refine_diff_density_min         -4.162
_refine_diff_density_rms         0.881
_refine_ls_extinction_coef       0.00028(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   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                809
_reflns_number_total             1029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906873bsup1.cif
_cod_data_source_block           pbimmm
_cod_original_cell_volume        1535.8(5)
_cod_database_code               7110750