A Three-Dimensional Extended Sb Network in the Metallic Antimonides (M',Ti)5Sb8 (M' = Zr, Hf, Nb, Mo)
Holger Kleinke; Inorganic Chemistry 40 (2001) 95–100; doi:10.1021/ic000767s

data_4319128
_publ_section_title
;
 A Three-Dimensional Extended Sb Network in the Metallic Antimonides
 (M',Ti)5Sb8 (M' = Zr, Hf, Nb, Mo)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              95
_journal_page_last               100
_journal_paper_doi               10.1021/ic000767s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Sb8 Ti3.9 Zr1.1'
_chemical_formula_weight         1261.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           98
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_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                   6.5449(3)
_cell_length_b                   6.5449(3)
_cell_length_c                   26.624(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1140.46(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'IPDS (STOE)'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5568
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    22.072
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.345
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2151
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.352
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(31)
_refine_ls_extinction_coef       0.00008(4)
_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   0.858
_refine_ls_goodness_of_fit_obs   0.991
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_restrained_S_obs      0.991
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0681
_refine_ls_wR_factor_obs         0.0663
_reflns_number_observed          620
_reflns_number_total             860
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000767s_2.cif
_cod_data_source_block           ZrTi4Sb8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^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^)+(0.0400P)^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_formula_sum        'Sb8 Ti3.90 Zr1.10'
_cod_database_code               4319128