New Zr6MTe2 (M = Mn, Fe, Co, Ni, Ru, Pt), Zr6Fe0.6Se2.4, and Zr6Fe0.57S2.43 Intermetallics: Structural Links between Binary (Zr,Hf)3M Alloys and Porous Metal-Rich Tellurides
Chwanchin Wang; Timothy Hughbanks; Inorganic Chemistry 35 (1996) 6987–6994; doi:10.1021/ic960610t

data_4323975
_publ_section_title
;
 New Zr6MTe2 (M = Mn, Fe, Co, Ni, Ru, Pt), Zr6Fe0.6Se2.4, and
 Zr6Fe0.57S2.43 Intermetallics: Structural Links between Binary (Zr,Hf)3M
 Alloys and Porous Metal-Rich Tellurides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6987
_journal_page_last               6994
_journal_paper_doi               10.1021/ic960610t
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'Fe Te2 Zr6'
_chemical_formula_weight         858.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.7515(5)
_cell_length_b                   7.7515(5)
_cell_length_c                   3.6262(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     188.69(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1365
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            728
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.291
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    7.553
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.257
_refine_ls_goodness_of_fit_obs   1.271
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_restrained_S_obs      1.271
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_obs          0.0218
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_obs         0.0565
_reflns_number_observed          146
_reflns_number_total             151
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960610t_1.cif
_cod_data_source_block           Zr6FeTe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Zr6 Fe Te2'
_cod_database_code               4323975