#------------------------------------------------------------------------------
#$Date: 2024-06-05 17:01:20 +0300 (Wed, 05 Jun 2024) $
#$Revision: 292204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/57/2105715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105715
loop_
_publ_author_name
'Arakcheeva, Alla'
'Chapuis, Gervais'
'Birkedal, Henrik'
'Pattison, Phil'
'Grinevitch, Vladimir'
_publ_section_title
;
 The commensurate composite σ-structure of β-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/σ²(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>3σ(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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 1/2+x,1/2-y,-z
4 -x,-y,z
5 1/2-y,1/2-x,z
6 -y,x,-z
7 1/2-x,1/2+y,-z
8 1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Ta1 0.5 0 0.247 0.0050(15) Uani d 1 Ta
Ta2 0.7611(3) 0.0674(3) 0.2463 0.005 Uani d 1 Ta
Ta3 0.0343(3) 0.1286(3) 0.2415 0.0041(9) Uani d 1 Ta
Ta4 0.1043(3) -0.6043(3) 0.245 0.0046(10) Uani d 1 Ta
Ta5 0.81862(16) 0.31863(16) 0 0.0058(5) Uani d 1 Ta
Ta6 0.81862(16) 0.31863(16) 0.5 0.0058(5) Uani d 1 Ta
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ta -0.705 6.523 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 Ta1 1_554 5.3075 yes
Ta1 Ta1 1_556 5.3075 yes
Ta1 Ta2 1_554 5.9813(15) yes
Ta1 Ta2 . 2.751(3) yes
Ta1 Ta2 1_556 5.9747(15) yes
Ta1 Ta2 2_565 5.680(3) yes
Ta1 Ta2 2_566 5.713(3) yes
Ta1 Ta2 3_455 5.680(3) yes
Ta1 Ta2 3_456 5.713(3) yes
Ta1 Ta2 4_654 5.9813(15) yes
Ta1 Ta2 4_655 2.751(3) yes
Ta1 Ta2 4_656 5.9747(15) yes
Ta1 Ta2 5_554 5.9813(15) yes
Ta1 Ta2 5_555 2.751(3) yes
Ta1 Ta2 5_556 5.9747(15) yes
Ta1 Ta2 6_645 5.680(3) yes
Ta1 Ta2 6_646 5.713(3) yes
Ta1 Ta2 7_645 5.680(3) yes
Ta1 Ta2 7_646 5.713(3) yes
Ta1 Ta2 8_544 5.9813(15) yes
Ta1 Ta2 8_545 2.751(3) yes
Ta1 Ta2 8_546 5.9747(15) yes
Ta1 Ta3 . 4.929(3) yes
Ta1 Ta3 1_655 5.606(3) yes
Ta1 Ta3 2_555 4.604(3) yes
Ta1 Ta3 2_556 4.674(3) yes
Ta1 Ta3 3_555 4.604(3) yes
Ta1 Ta3 3_556 4.674(3) yes
Ta1 Ta3 4_555 5.606(3) yes
Ta1 Ta3 4_655 4.929(3) yes
Ta1 Ta3 5_545 5.606(3) yes
Ta1 Ta3 5_555 4.929(3) yes
Ta1 Ta3 6_655 4.604(3) yes
Ta1 Ta3 6_656 4.674(3) yes
Ta1 Ta3 7_545 4.604(3) yes
Ta1 Ta3 7_546 4.674(3) yes
Ta1 Ta3 8_545 4.929(3) yes
Ta1 Ta3 8_555 5.606(3) yes
Ta1 Ta4 1_565 5.708(3) yes
Ta1 Ta4 2_655 3.0141(16) yes
Ta1 Ta4 2_656 3.0875(16) yes
Ta1 Ta4 3_545 3.0141(16) yes
Ta1 Ta4 3_546 3.0875(16) yes
Ta1 Ta4 4_645 5.708(3) yes
Ta1 Ta5 . 4.7799(15) yes
Ta1 Ta5 2_565 2.9267(14) yes
Ta1 Ta5 2_566 4.7768(9) yes
Ta1 Ta5 4_655 4.7799(15) yes
Ta1 Ta5 6_645 2.9267(14) yes
Ta1 Ta5 6_646 4.7768(9) yes
Ta1 Ta6 . 4.7887(15) yes
Ta1 Ta6 2_565 4.7504(9) yes
Ta1 Ta6 2_566 2.9409(14) yes
Ta1 Ta6 4_655 4.7887(15) yes
Ta1 Ta6 6_645 4.7504(9) yes
Ta1 Ta6 6_646 2.9409(14) yes
Ta2 Ta2 1_554 5.3075 yes
Ta2 Ta2 1_556 5.3075 yes
Ta2 Ta2 2_665 4.434(4) yes
Ta2 Ta2 2_666 4.481(4) yes
Ta2 Ta2 4_655 5.502(5) yes
Ta2 Ta2 4_755 5.065(5) yes
Ta2 Ta2 5_555 4.740(5) yes
Ta2 Ta2 6_645 4.434(4) yes
Ta2 Ta2 6_646 4.481(4) yes
Ta2 Ta2 7_645 5.736(4) yes
Ta2 Ta2 7_646 5.772(4) yes
Ta2 Ta2 7_655 5.736(4) yes
Ta2 Ta2 7_656 5.772(4) yes
Ta2 Ta2 8_544 5.998(2) yes
Ta2 Ta2 8_545 2.794(5) yes
Ta2 Ta2 8_546 5.998(2) yes
Ta2 Ta3 1_655 2.856(5) yes
Ta2 Ta3 2_655 4.673(4) yes
Ta2 Ta3 2_656 4.746(4) yes
Ta2 Ta3 3_555 4.655(4) yes
Ta2 Ta3 3_556 4.728(4) yes
Ta2 Ta3 4_655 2.891(5) yes
Ta2 Ta3 5_555 5.684(5) yes
Ta2 Ta3 6_655 2.8433(19) yes
Ta2 Ta3 6_656 2.9612(19) yes
Ta2 Ta3 7_545 5.985(4) yes
Ta2 Ta3 8_545 5.604(5) yes
Ta2 Ta3 8_555 4.951(5) yes
Ta2 Ta4 1_665 4.845(5) yes
Ta2 Ta4 2_655 4.875(4) yes
Ta2 Ta4 2_656 4.925(4) yes
Ta2 Ta4 3_545 3.082(2) yes
Ta2 Ta4 3_546 3.160(2) yes
Ta2 Ta4 4_645 4.920(5) yes
Ta2 Ta4 4_655 5.646(5) yes
Ta2 Ta5 . 2.936(3) yes
Ta2 Ta5 1_556 4.786(2) yes
Ta2 Ta5 2_565 4.841(3) yes
Ta2 Ta5 2_665 5.950(4) yes
Ta2 Ta5 4_755 5.967(4) yes
Ta2 Ta5 6_645 2.969(3) yes
Ta2 Ta5 6_646 4.807(2) yes
Ta2 Ta6 1_554 4.754(2) yes
Ta2 Ta6 . 2.953(3) yes
Ta2 Ta6 2_566 4.851(3) yes
Ta2 Ta6 2_666 5.959(4) yes
Ta2 Ta6 4_755 5.975(4) yes
Ta2 Ta6 6_645 4.774(2) yes
Ta2 Ta6 6_646 2.986(3) yes
Ta3 Ta3 1_554 5.3075 yes
Ta3 Ta3 1_556 5.3075 yes
Ta3 Ta3 2_555 3.203(3) yes
Ta3 Ta3 2_556 3.349(3) yes
Ta3 Ta3 4_554 5.962(2) yes
Ta3 Ta3 4_555 2.716(5) yes
Ta3 Ta3 4_556 5.962(2) yes
Ta3 Ta3 5_555 4.863(5) yes
Ta3 Ta3 6_555 3.203(3) yes
Ta3 Ta3 6_556 3.349(3) yes
Ta3 Ta3 8_455 5.852(5) yes
Ta3 Ta4 1_564 5.992(2) yes
Ta3 Ta4 1_565 2.816(5) yes
Ta3 Ta4 2_655 5.090(4) yes
Ta3 Ta4 2_656 5.164(4) yes
Ta3 Ta4 3_445 5.096(4) yes
Ta3 Ta4 3_446 5.170(4) yes
Ta3 Ta4 4_545 5.532(5) yes
Ta3 Ta4 4_555 5.054(5) yes
Ta3 Ta5 1_455 3.200(3) yes
Ta3 Ta5 1_456 4.980(2) yes
Ta3 Ta5 2_565 3.216(3) yes
Ta3 Ta5 2_566 4.991(2) yes
Ta3 Ta5 4_655 4.971(4) yes
Ta3 Ta5 4_665 5.974(4) yes
Ta3 Ta5 6_545 4.960(4) yes
Ta3 Ta6 1_454 4.908(2) yes
Ta3 Ta6 1_455 3.237(3) yes
Ta3 Ta6 2_565 4.918(2) yes
Ta3 Ta6 2_566 3.253(3) yes
Ta3 Ta6 4_655 4.995(4) yes
Ta3 Ta6 4_665 5.994(4) yes
Ta3 Ta6 6_546 4.984(4) yes
Ta4 Ta4 1_554 5.3075 yes
Ta4 Ta4 1_556 5.3075 yes
Ta4 Ta4 4_545 3.010(5) yes
Ta4 Ta5 1_445 3.287(3) yes
Ta4 Ta5 1_446 5.017(2) yes
Ta4 Ta5 2_555 3.354(3) yes
Ta4 Ta5 2_556 5.061(2) yes
Ta4 Ta5 4_655 3.287(3) yes
Ta4 Ta5 4_656 5.017(2) yes
Ta4 Ta6 1_444 4.975(2) yes
Ta4 Ta6 1_445 3.308(3) yes
Ta4 Ta6 2_555 5.019(2) yes
Ta4 Ta6 2_556 3.375(3) yes
Ta4 Ta6 4_654 4.975(2) yes
Ta4 Ta6 4_655 3.308(3) yes
Ta5 Ta5 1_554 5.3075 yes
Ta5 Ta5 1_556 5.3075 yes
Ta5 Ta5 2_565 5.289(2) yes
Ta5 Ta5 2_665 5.289(2) yes
Ta5 Ta5 4_765 5.233(2) yes
Ta5 Ta5 6_645 5.289(2) yes
Ta5 Ta5 6_655 5.289(2) yes
Ta5 Ta6 1_554 2.6537 yes
Ta5 Ta6 . 2.6537 yes
Ta5 Ta6 2_565 5.918(2) yes
Ta5 Ta6 2_566 5.918(2) yes
Ta5 Ta6 2_665 5.918(2) yes
Ta5 Ta6 2_666 5.918(2) yes
Ta5 Ta6 4_764 5.868(2) yes
Ta5 Ta6 4_765 5.868(2) yes
Ta5 Ta6 6_645 5.918(2) yes
Ta5 Ta6 6_646 5.918(2) yes
Ta5 Ta6 6_655 5.918(2) yes
Ta5 Ta6 6_656 5.918(2) yes
Ta6 Ta6 1_554 5.3075 yes
Ta6 Ta6 1_556 5.3075 yes
Ta6 Ta6 2_566 5.289(2) yes
Ta6 Ta6 2_666 5.289(2) yes
Ta6 Ta6 4_765 5.233(2) yes
Ta6 Ta6 6_646 5.289(2) yes
Ta6 Ta6 6_656 5.289(2) yes
