The commensurate composite σ-structure of β-tantalum
Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir; Acta Crystallographica Section B Structural Science 59 (2003) 324–; doi:10.1107/S0108768103009005

data_2105715
_publ_section_title
;
 The commensurate composite \s-structure of \b-tantalum
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              324
_journal_paper_doi               10.1107/S0108768103009005
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            Ta
_chemical_formula_weight         180.95
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            30
_cell_length_a                   10.2010(10)
_cell_length_b                   10.2010(10)
_cell_length_c                   5.3075(5)
_cell_volume                     552.30(9)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_measurement_device_type  'Oxford Instruments CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5271
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    147.747
_exptl_absorpt_correction_T_max  0.050
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    16.316(3)
_exptl_crystal_F_000             2190
_refine_diff_density_max         24.22
_refine_diff_density_min         -11.35
_refine_ls_extinction_coef       0.000648
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   3.93
_refine_ls_number_parameters     24
_refine_ls_number_reflns         474
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                474
_reflns_number_total             683
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn0032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2024-06-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            Ta30
_cod_original_formula_weight         5428.4
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-421m
_cod_database_code               2105715