On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~
Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri; Acta Crystallographica Section B 71 (2015) 777–787; doi:10.1107/S2052520615018363

data_2107291
_publ_section_title
;
 On the transferability of electron density in binary vanadium borides VB,
 V~3~B~4~ and VB~2~
;
_journal_coeditor_code           PI5025
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              777
_journal_page_last               787
_journal_paper_doi               10.1107/S2052520615018363
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'B1 V1'
_chemical_formula_sum            'B V'
_chemical_formula_weight         61.75
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.0616(2)
_cell_length_b                   8.0495(3)
_cell_length_c                   2.9733(2)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    295
_cell_measurement_theta_max      67.75
_cell_measurement_theta_min      4.00
_cell_volume                     73.275(7)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement
;
WinCSD (Akselrud et al, 1993) and WinXD (Volkov et al., 2006)
;
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Multilayer Optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.560871
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0196
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         67.75
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.10(10)
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_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000), '
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             112
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
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_refine_diff_density_max         0.118
_refine_diff_density_min         -0.127
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0093
_refine_ls_R_factor_gt           0.0093
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         1.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     0.4007/[\s(F~o~)^2^]
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0094
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_reflns_number_total             783
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            pi5025sup1.cif
_cod_data_source_block           VB
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_cod_original_formula_sum        'B1 V1'
_cod_database_code               2107291
_cod_database_fobs_code          2107291