The self-hosting structure of β-Ta
Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir; Acta Crystallographica Section B 58 (2002) 1–7; doi:10.1107/S0108768101017918

data_2103245
_publ_section_title
;
 The self-hosting structure of \b-Ta
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1107/S0108768101017918
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            Ta
_chemical_formula_weight         5428.4
_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'
_atom_sites_solution_primary     'Paterson function'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            30
_cell_length_a                   10.211(3)
_cell_length_b                   10.211(3)
_cell_length_c                   5.3064(10)
_cell_measurement_pressure       '1 Atm'
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    295
_cell_measurement_theta_max      51.73
_cell_measurement_theta_min      3.84
_cell_volume                     553.3(2)
_computing_cell_refinement
;
CRYSALIS DATA REDUCTION (KM4 Software, Version 1.164
(release 08.06.00 CrysAlis164))
;
_computing_data_collection
;
Oxford Diffraction Ltd, 2001. CrysAlis Software System, Vertion 1.166.
Oxford. England.
;
_computing_data_reduction
;
CRYSALIS DATA REDUCTION (KM4 Software, Version 1.164
(release 08.06.00 CrysAlis164))
;
_computing_structure_refinement  'Jana2000 (V.Petricek &amp; M.Dusek, 2001)'
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       \o
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .1449
_diffrn_reflns_av_sigmaI/netI    .0719
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15963
_diffrn_reflns_theta_max         51.94
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    147.4799
_exptl_absorpt_correction_T_max  .0858
_exptl_absorpt_correction_T_min  .0280
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    16.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          .022
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .018
_exptl_crystal_size_rad          .02
_refine_diff_density_max         19.99
_refine_diff_density_min         -11.39
_refine_ls_extinction_coef       .00150(13)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.64
_refine_ls_goodness_of_fit_ref   3.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1398
_refine_ls_R_factor_all          .1663
_refine_ls_R_factor_gt           .0566
_refine_ls_shift/su_max          .0056
_refine_ls_shift/su_mean         .0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          .0258
_refine_ls_wR_factor_ref         .0298
_reflns_number_gt                1398
_reflns_number_total             3114
_reflns_observed_criterion       5
_cod_data_source_file            os0079.cif
_cod_data_source_block           Ta-tetragonal
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      P-421m
_cod_database_code               2103245