#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/35/2213597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2213597
loop_
_publ_author_name
'Barnes, Andrew D. J.'
'Francesconi, M. Grazia'
'Prior, Timothy J.'
_publ_section_title
;
 A synchrotron study of Ba₅Ta₂Cl₂O₉
;
_journal_coeditor_code           WM2105
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i127
_journal_page_last               i128
_journal_paper_doi               10.1107/S1600536807016790
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ba5 Ta2 Cl2 O9'
_chemical_formula_structural     'Ba5 Ta2 Cl2 O9'
_chemical_formula_sum            'Ba5 Cl2 O9 Ta2'
_chemical_formula_weight         1263.50
_chemical_name_systematic
;
Pentabarium ditantalum dichloride nonaoxide
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.9787(3)
_cell_length_b                   5.9787(3)
_cell_length_c                   24.796(3)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      4.711
_cell_volume                     767.58(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5409
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         4.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.175
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.926
_refine_diff_density_min         -2.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.018P)²+39.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                317
_reflns_number_total             351
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        767.59(10)
_cod_database_code               2213597
_cod_database_fobs_code          2213597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
Ba Ba1 0.3333 0.6667 0.2500 0.0060(5) Uani d S 1
Ba Ba2 0.6667 0.3333 0.17192(5) 0.0060(4) Uani d S 1
Ba Ba3 0.3333 0.6667 0.08105(6) 0.0085(4) Uani d S 1
Ta Ta 0.0000 0.0000 0.18941(4) 0.0047(3) Uani d S 1
Cl Cl 0.6667 0.3333 0.0464(3) 0.032(2) Uani d S 1
O O1 0.294(3) 0.1470(15) 0.2500 0.015(3) Uiso d S 1
O O2 0.1613(13) 0.323(3) 0.1552(5) 0.023(2) Uiso d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ta O1 Ta . 16_556 89.2(6)
Ta O1 Ba2 . 16_556 179.5(6)
Ta O1 Ba2 16_556 16_556 90.28(7)
Ta O1 Ba2 . . 90.28(7)
Ta O1 Ba2 16_556 . 179.5(6)
Ba2 O1 Ba2 16_556 . 90.2(5)
Ta O1 Ba1 . 1_545 92.8(2)
Ta O1 Ba1 16_556 1_545 92.8(2)
Ba2 O1 Ba1 16_556 1_545 87.2(2)
Ba2 O1 Ba1 . 1_545 87.2(2)
Ta O1 Ba1 . . 92.8(2)
Ta O1 Ba1 16_556 . 92.8(2)
Ba2 O1 Ba1 16_556 . 87.2(2)
Ba2 O1 Ba1 . . 87.2(2)
Ba1 O1 Ba1 1_545 . 172.2(6)
Ta O1 Ba3 . . 57.10(6)
Ta O1 Ba3 16_556 . 126.8(4)
Ba2 O1 Ba3 16_556 . 123.2(3)
Ba2 O1 Ba3 . . 52.84(18)
Ba1 O1 Ba3 1_545 . 125.20(5)
Ta O2 Ba3 . . 161.0(6)
Ta O2 Ba1 . . 100.3(5)
Ba3 O2 Ba1 . . 98.7(4)
Ta O2 Ba2 . 1_455 87.4(2)
Ba3 O2 Ba2 . 1_455 94.9(2)
Ba1 O2 Ba2 . 1_455 83.1(2)
Ta O2 Ba2 . . 87.4(2)
Ba3 O2 Ba2 . . 94.9(2)
Ba1 O2 Ba2 . . 83.1(2)
Ba2 O2 Ba2 1_455 . 164.1(4)
O2 Ba1 O2 18_566 17_666 63.1(4)
O2 Ba1 O2 18_566 . 144.8(2)
O2 Ba1 O2 17_666 . 144.8(2)
O2 Ba1 O2 18_566 3_565 105.7(5)
O2 Ba1 O2 17_666 3_565 144.8(2)
O2 Ba1 O2 . 3_565 63.1(4)
O2 Ba1 O2 18_566 16_556 63.1(4)
O2 Ba1 O2 17_666 16_556 63.1(4)
O2 Ba1 O2 . 16_556 105.7(5)
O2 Ba1 O2 3_565 16_556 144.8(2)
O2 Ba1 O2 18_566 2_665 144.8(2)
O2 Ba1 O2 17_666 2_665 105.7(5)
O2 Ba1 O2 . 2_665 63.1(4)
O2 Ba1 O2 3_565 2_665 63.1(4)
O2 Ba1 O2 16_556 2_665 144.8(2)
O2 Ba1 O1 18_566 1_565 57.1(2)
O2 Ba1 O1 17_666 1_565 92.36(19)
O2 Ba1 O1 . 1_565 120.1(2)
O2 Ba1 O1 3_565 1_565 57.1(2)
O2 Ba1 O1 16_556 1_565 120.1(2)
O2 Ba1 O1 2_665 1_565 92.36(19)
O2 Ba1 O1 18_566 2 92.36(18)
O2 Ba1 O1 17_666 2 120.1(2)
O2 Ba1 O1 . 2 57.1(2)
O2 Ba1 O1 3_565 2 92.36(18)
O2 Ba1 O1 16_556 2 57.1(2)
O2 Ba1 O1 2_665 2 120.1(2)
O1 Ba1 O1 1_565 2 120.000(2)
O2 Ba1 O1 18_566 3_565 57.1(2)
O2 Ba1 O1 17_666 3_565 120.1(2)
O2 Ba1 O1 . 3_565 92.36(19)
O2 Ba1 O1 3_565 3_565 57.1(2)
O2 Ba1 O1 16_556 3_565 92.36(19)
O2 Ba1 O1 2_665 3_565 120.1(2)
O1 Ba1 O1 1_565 3_565 52.2(6)
O1 Ba1 O1 2 3_565 67.8(6)
O2 Ba1 O1 18_566 2_665 92.36(18)
O2 Ba1 O1 17_666 2_665 57.1(2)
O2 Ba1 O1 . 2_665 120.1(2)
O2 Ba1 O1 3_565 2_665 92.36(18)
O2 Ba1 O1 16_556 2_665 120.1(2)
O2 Ba1 O1 2_665 2_665 57.1(2)
O1 Ba1 O1 1_565 2_665 67.8(6)
O1 Ba1 O1 2 2_665 172.2(6)
O1 Ba1 O1 3_565 2_665 120.000(2)
O2 Ba1 O1 18_566 3_665 120.1(2)
O2 Ba1 O1 17_666 3_665 57.1(2)
O2 Ba1 O1 . 3_665 92.36(18)
O2 Ba1 O1 3_565 3_665 120.1(2)
O2 Ba1 O1 16_556 3_665 92.36(18)
O2 Ba1 O1 2_665 3_665 57.1(2)
O1 Ba1 O1 1_565 3_665 120.000(2)
O1 Ba1 O1 2 3_665 120.0
O1 Ba1 O1 3_565 3_665 172.2(6)
O1 Ba1 O1 2_665 3_665 52.2(6)
O2 Ba1 O1 18_566 . 120.1(2)
O2 Ba1 O1 17_666 . 92.36(18)
O2 Ba1 O1 . . 57.1(2)
O2 Ba1 O1 3_565 . 120.1(2)
O2 Ba1 O1 16_556 . 57.1(2)
O2 Ba1 O1 2_665 . 92.36(18)
O1 Ba1 O1 1_565 . 172.2(6)
O1 Ba1 O1 2 . 52.2(6)
O1 Ba1 O1 3_565 . 120.000(2)
O1 Ba1 O1 2_665 . 120.0000(10)
O1 Ba1 O1 3_665 . 67.8(6)
O1 Ba2 O1 2_655 3_665 75.4(4)
O1 Ba2 O1 2_655 . 75.4(4)
O1 Ba2 O1 3_665 . 75.4(4)
O1 Ba2 O2 2_655 3 96.3(2)
O1 Ba2 O2 3_665 3 134.1(3)
O1 Ba2 O2 . 3 59.0(3)
O1 Ba2 O2 2_655 1_655 59.0(3)
O1 Ba2 O2 3_665 1_655 96.3(2)
O1 Ba2 O2 . 1_655 134.1(3)
O2 Ba2 O2 3 1_655 118.15(10)
O1 Ba2 O2 2_655 2_655 59.0(3)
O1 Ba2 O2 3_665 2_655 134.1(3)
O1 Ba2 O2 . 2_655 96.3(2)
O2 Ba2 O2 3 2_655 61.5(5)
O2 Ba2 O2 1_655 2_655 57.3(5)
O1 Ba2 O2 2_655 2_665 134.1(3)
O1 Ba2 O2 3_665 2_665 59.0(3)
O1 Ba2 O2 . 2_665 96.3(2)
O2 Ba2 O2 3 2_665 118.15(10)
O2 Ba2 O2 1_655 2_665 118.15(10)
O2 Ba2 O2 2_655 2_665 164.1(4)
O1 Ba2 O2 2_655 3_665 96.3(2)
O1 Ba2 O2 3_665 3_665 59.0(3)
O1 Ba2 O2 . 3_665 134.1(3)
O2 Ba2 O2 3 3_665 164.1(4)
O2 Ba2 O2 1_655 3_665 61.5(5)
O2 Ba2 O2 2_655 3_665 118.15(10)
O2 Ba2 O2 2_665 3_665 57.3(5)
O1 Ba2 O2 2_655 . 134.1(3)
O1 Ba2 O2 3_665 . 96.3(2)
O1 Ba2 O2 . . 59.0(3)
O2 Ba2 O2 3 . 57.3(5)
O2 Ba2 O2 1_655 . 164.1(4)
O2 Ba2 O2 2_655 . 118.15(10)
O2 Ba2 O2 2_665 . 61.5(5)
O2 Ba2 O2 3_665 . 118.15(10)
O1 Ba2 Cl 2_655 . 135.1(2)
O1 Ba2 Cl 3_665 . 135.1(2)
O1 Ba2 Cl . . 135.1(2)
O2 Ba2 Cl 3 . 82.1(2)
O2 Ba2 Cl 1_655 . 82.1(2)
O2 Ba2 Cl 2_655 . 82.1(2)
O2 Ba2 Cl 2_665 . 82.1(2)
O2 Ba2 Cl 3_665 . 82.1(2)
O2 Ba2 Cl . . 82.1(2)
O2 Ta O2 2 . 101.1(5)
O2 Ta O2 2 3 101.1(5)
O2 Ta O2 . 3 101.1(5)
O2 Ta O1 2 . 162.3(5)
O2 Ta O1 . . 90.0(3)
O2 Ta O1 3 . 90.0(3)
O2 Ta O1 2 2 90.0(3)
O2 Ta O1 . 2 90.0(3)
O2 Ta O1 3 2 162.3(5)
O1 Ta O1 . 2 76.1(5)
O2 Ta O1 2 3 90.0(3)
O2 Ta O1 . 3 162.3(5)
O2 Ta O1 3 3 90.0(3)
O1 Ta O1 . 3 76.1(5)
O1 Ta O1 2 3 76.1(5)
O2 Ba3 O2 3_565 2_665 74.1(4)
O2 Ba3 O2 3_565 . 74.1(4)
O2 Ba3 O2 2_665 . 74.1(4)
O2 Ba3 Cl 3_565 13_665 135.9(3)
O2 Ba3 Cl 2_665 13_665 135.9(3)
O2 Ba3 Cl . 13_665 135.9(3)
O2 Ba3 Cl 3_565 1_455 80.57(17)
O2 Ba3 Cl 2_665 1_455 148.1(3)
O2 Ba3 Cl . 1_455 80.57(17)
Cl Ba3 Cl 13_665 1_455 76.01(11)
O2 Ba3 Cl 3_565 1_565 80.57(17)
O2 Ba3 Cl 2_665 1_565 80.57(17)
O2 Ba3 Cl . 1_565 148.1(3)
Cl Ba3 Cl 13_665 1_565 76.01(11)
Cl Ba3 Cl 1_455 1_565 114.35(8)
O2 Ba3 Cl 3_565 . 148.1(3)
O2 Ba3 Cl 2_665 . 80.57(17)
O2 Ba3 Cl . . 80.57(17)
Cl Ba3 Cl 13_665 . 76.01(11)
Cl Ba3 Cl 1_455 . 114.35(8)
Cl Ba3 Cl 1_565 . 114.35(8)
O2 Ba3 O1 3_565 . 75.6(3)
O2 Ba3 O1 2_665 . 56.2(3)
O2 Ba3 O1 . . 18.6(2)
Cl Ba3 O1 13_665 . 144.427(13)
Cl Ba3 O1 1_455 . 99.1(2)
Cl Ba3 O1 1_565 . 134.72(15)
Cl Ba3 O1 . . 74.23(13)
Ba2 Cl Ba3 . 13_665 180.0
Ba2 Cl Ba3 . 1_655 76.01(11)
Ba3 Cl Ba3 13_665 1_655 103.99(11)
Ba2 Cl Ba3 . 1_545 76.01(11)
Ba3 Cl Ba3 13_665 1_545 103.99(11)
Ba3 Cl Ba3 1_655 1_545 114.35(8)
Ba2 Cl Ba3 . . 76.01(11)
Ba3 Cl Ba3 13_665 . 103.99(11)
Ba3 Cl Ba3 1_655 . 114.35(8)
Ba3 Cl Ba3 1_545 . 114.35(8)
Ba3 Cl Ba1 13_665 . 145.64(4)
Ba3 Cl Ba1 1_655 . 94.25(11)
Ba3 Cl Ba1 1_545 . 94.25(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 Ta . 2.139(11)
O1 Ta 16_556 2.139(11)
O1 Ba2 16_556 2.734(11)
O1 Ba2 . 2.734(11)
O1 Ba1 1_545 2.996(11)
O1 Ba1 . 2.996(11)
O2 Ta . 1.873(13)
O2 Ba3 . 2.561(12)
O2 Ba1 . 2.949(12)
O2 Ba2 1_455 3.018(16)
O2 Ba2 . 3.018(16)
Ba1 O2 18_566 2.949(12)
Ba1 O2 17_666 2.949(12)
Ba1 O2 3_565 2.949(12)
Ba1 O2 16_556 2.949(12)
Ba1 O2 2_665 2.949(12)
Ba1 O1 1_565 2.996(11)
Ba1 O1 2 2.996(11)
Ba1 O1 3_565 2.996(11)
Ba1 O1 2_665 2.996(11)
Ba1 O1 3_665 2.996(10)
Ba2 O1 2_655 2.734(11)
Ba2 O1 3_665 2.734(11)
Ba2 O2 3 3.018(16)
Ba2 O2 1_655 3.018(17)
Ba2 O2 2_655 3.018(16)
Ba2 O2 2_665 3.018(16)
Ba2 O2 3_665 3.018(17)
Ba2 Cl . 3.113(7)
Ta O2 2 1.873(13)
Ta O2 3 1.873(13)
Ta O1 2 2.139(11)
Ta O1 3 2.139(11)
Ta Ta 16_556 3.0046(19)
Ba3 O2 3_565 2.561(12)
Ba3 O2 2_665 2.561(12)
Ba3 Cl 13_665 3.159(7)
Ba3 Cl 1_455 3.5574(17)
Ba3 Cl 1_565 3.5574(17)
Ba3 Cl . 3.5574(17)
Cl Ba3 13_665 3.159(7)
Cl Ba3 1_655 3.5574(17)
Cl Ba3 1_545 3.5574(17)
