Vanadium nickel antimonide, VNi~0.26(2)~Sb
Lewis, Chad A.; Wang, Meitian; Mar, Arthur; Acta Crystallographica Section E 58 (2002) i39–i40; doi:10.1107/S1600536802007547

data_2201014
_publ_section_title
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 Vanadium nickel antimonide, VNi~0.26(2)~Sb
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i39
_journal_page_last               i40
_journal_paper_doi               10.1107/S1600536802007547
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'V Ni01.26 Sb'
_chemical_formula_structural     'V Ni01.26 Sb'
_chemical_formula_sum            'Ni0.26 Sb V'
_chemical_formula_weight         188.25
_chemical_name_common            'vanadium nickel antimonide'
_chemical_name_systematic        'vanadium nickel antimonide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.2527(5)
_cell_length_b                   4.2527(5)
_cell_length_c                   5.4443(6)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      3.74
_cell_volume                     85.271(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2000)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scans (0.2\%)'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1099
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         5.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.527
_exptl_absorpt_correction_T_max  0.143
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             163
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.670
_refine_diff_density_min         -4.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         78
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+5.7913P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                78
_reflns_number_total             78
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6047.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2201014
_cod_database_fobs_code          2201014