Zr1-xTixSb: A Novel Antimonide on the Quasibinary Section ZrSb-TiSb with a Complex Crystal Structure Exhibiting Linear Sb Chains and Fragments of the TiSb Structure
Holger Kleinke; Journal of the American Chemical Society 122 (2000) 853–860; doi:10.1021/ja993423d

data_4115914
_publ_section_title
;
 Zr1-xTixSb: A Novel Antimonide on the Quasibinary Section ZrSb-TiSb with
 a Complex Crystal Structure Exhibiting Linear Sb Chains and Fragments of
 the TiSb Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              853
_journal_page_last               860
_journal_paper_doi               10.1021/ja993423d
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'Sb7 Ti3.34 Zr3.66'
_chemical_formula_weight         1346.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                   24.658(2)
_cell_length_b                   8.5431(8)
_cell_length_c                   5.6754(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1195.56(18)
_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  0.081
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6076
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    20.610
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    7.482
_exptl_crystal_F_000             2309
_refine_diff_density_max         3.303
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       0.00000(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   0.748
_refine_ls_goodness_of_fit_obs   0.914
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.748
_refine_ls_restrained_S_obs      0.914
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_obs          0.0293
_refine_ls_shift/esd_max         -4.957
_refine_ls_shift/esd_mean        0.106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0569
_refine_ls_wR_factor_obs         0.0550
_reflns_number_observed          616
_reflns_number_total             962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja993423d_2.cif
_cod_data_source_block           Zr3.3Ti3.7Sb7
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0273P)^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^)+(0.0273P)^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        1195.6(2)
_cod_database_code               4115914