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_4323977
_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            'Fe0.57 S2.43 Zr6'
_chemical_formula_weight         657.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n 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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.519(4)
_cell_length_b                   15.436(2)
_cell_length_c                   3.4966(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      15
_cell_volume                     675.7(3)
_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  0.1863
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1132
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.724
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.459
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.417
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.568
_refine_ls_extinction_coef       0.0000(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_all   1.075
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_obs          0.0523
_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^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1236
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          751
_reflns_number_total             1132
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960610t_3.cif
_cod_data_source_block           Zr6Fe0.57S2.43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] 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^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        675.8(3)
_cod_database_code               4323977