#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007468.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_2007468
loop_
_publ_author_name
'Huang, D.-P.'
'Huang, C.-C.'
'Liu, S.-X.'
'Xu, H.-D.'
'Huang, J.-L.'
_publ_section_title
;
 An Oxygen-Centred Tetranuclear Tantalum Cluster:
 Ta~4~O(Te~2~)~4~TeI~4~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              893
_journal_page_last               895
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Ta4 O (Te2 )4 Te I4'
_chemical_formula_sum            'I4 O Ta4 Te9'
_chemical_formula_weight         2395.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 122.08(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.97(4)
_cell_length_b                   6.155(3)
_cell_length_c                   19.98(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2289(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8832
_diffrn_reflns_theta_max         33
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.458
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.95
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.55
_refine_diff_density_min         -3.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2817
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    w=1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.0430
_reflns_number_observed          2817
_reflns_number_total             4674
_reflns_observed_criterion       I>=3\s(I)
_[local]_cod_data_source_file    oh1092.cif
_[local]_cod_data_source_block   oh1092a
_cod_original_cell_volume        2289(2)
_cod_database_code               2007468
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta(1) 0.07799(2) 0.29502(7) 0.73638(3)
Ta(2) 0.06446(2) 0.05602(7) 0.86114(3)
I(1) 0.14303(5) -0.19750(10) 0.99857(5)
I(2) 0.17519(5) 0.55160(10) 0.72037(6)
Te(1) 0.17204(4) 0.36340(10) 0.90449(5)
Te(2) 0.18157(4) -0.00590(10) 0.83644(5)
Te(3) -0.02239(5) 0.35790(10) 0.56848(5)
Te(4) 0.05881(5) -0.00840(10) 0.62398(5)
Te(5) .0 0.6740(2) .75
O .0 0.164(4) .75
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
_geom_angle_publ_flag
O Ta(1) Te(4) . . 93.7(4) yes
O Ta(1) I(2) . . 169.0(6) yes
O Ta(1) Ta(2) . . 40.9(2) yes
Te(4) Ta(1) Te(2) . . 81.30(10) yes
Te(4) Ta(1) Ta(2) . 4_556 59.60(10) yes
Te(2) Ta(1) Te(1) . . 57.00(10) yes
Te(2) Ta(1) Te(5) . . 137.86(9) yes
I(2) Ta(1) Te(3) . . 87.10(10) yes
I(2) Ta(1) Ta(2) . . 140.95(8) yes
Te(1) Ta(1) Te(3) . . 163.72(5) yes
Te(5) Ta(1) Ta(2) . 4_556 89.50(10) yes
O Ta(2) Te(3) . 4_556 96.3(5) yes
O Ta(2) Ta(1) . . 41.6(2) yes
Te(3) Ta(2) Te(1) 4_556 . 81.00(10) yes
Te(3) Ta(2) Ta(1) 4_556 4_556 59.60(10) yes
Te(1) Ta(2) Te(2) . . 57.10(10) yes
Te(1) Ta(2) Te(5) . 1_545 138.35(6) yes
I(1) Ta(2) Te(4) . 4_556 86.90(10) yes
I(1) Ta(2) Ta(1) . . 142.30(10) yes
Te(2) Ta(2) Te(4) . 4_556 164.21(4) yes
Te(2) Ta(2) Ta(1) . . 55.99(8) yes
Te(2) Te(1) Ta(2) . . 63.50(10) yes
Ta(2) Te(1) Ta(1) . . 64.80(10) yes
Te(1) Te(2) Ta(2) . . 59.43(5) yes
Ta(2) Te(3) Ta(1) 4_556 . 65.00(10) yes
Te(3) Te(4) Ta(2) . 4_556 58.88(8) yes
Ta(1) Te(5) Ta(1) . 4_556 77.50(10) yes
Ta(1) Te(5) Ta(2) . 4_566 127.42(8) yes
Ta(2) O Ta(1) 4_556 4_556 97.4(2) yes
O Ta(1) Te(2) . . 93.8(5) yes
O Ta(1) Te(1) . . 92.0(2) yes
O Ta(1) Ta(2) . 4_556 40.9(2) yes
Te(4) Ta(1) I(2) . . 94.83(9) yes
Te(2) Ta(1) I(2) . . 94.30(10) yes
Te(2) Ta(1) Te(3) . . 138.40(6) yes
Te(2) Ta(1) Ta(2) . . 59.30(10) yes
I(2) Ta(1) Te(5) . . 94.50(10) yes
I(2) Ta(1) Ta(2) . 4_556 141.60(10) yes
Te(1) Ta(1) Te(5) . . 82.60(10) yes
Ta(2) Ta(1) Ta(2) . 4_556 77.10(10) yes
O Ta(2) Te(1) . . 95.9(5) yes
O Ta(2) Ta(1) . 4_556 41.5(2) yes
Te(3) Ta(2) I(1) 4_556 . 94.20(10) yes
Te(1) Ta(2) I(1) . . 95.40(10) yes
Te(1) Ta(2) Te(4) . 4_556 138.17(8) yes
Te(1) Ta(2) Ta(1) . . 59.30(10) yes
I(1) Ta(2) Te(5) . 1_545 95.20(10) yes
I(1) Ta(2) Ta(1) . 4_556 141.38(7) yes
Te(2) Ta(2) Te(5) . 1_545 83.30(10) yes
Te(2) Ta(2) Ta(1) . 4_556 131.30(10) yes
Te(2) Te(1) Ta(1) . . 59.57(7) yes
Te(1) Te(2) Ta(1) . . 63.40(10) yes
Ta(1) Te(2) Ta(2) . . 64.80(10) yes
Te(3) Te(4) Ta(1) . . 63.70(10) yes
Ta(1) Te(4) Ta(2) . 4_556 64.80(10) yes
Ta(1) Te(5) Ta(2) . 1_565 127.30(10) yes
Ta(1) Te(5) Ta(2) 4_556 1_565 127.42(8) yes
Ta(1) O Ta(1) . 4_556 133.0(10) yes
O Ta(1) Te(3) . . 91.7(2) no
Te(4) Ta(1) Te(1) . . 138.23(7) no
Te(4) Ta(1) Te(5) . . 138.61(8) no
Te(2) Ta(1) Ta(2) . 4_556 107.90(10) no
Te(1) Ta(1) Ta(2) . . 55.90(10) no
Te(3) Ta(1) Te(5) . . 83.20(10) no
Te(3) Ta(1) Ta(2) . 4_556 55.40(10) no
O Ta(2) I(1) . . 165.7(6) no
O Ta(2) Te(4) . 4_556 90.6(2) no
Te(3) Ta(2) Te(2) 4_556 . 137.96(5) no
Te(3) Ta(2) Te(5) 4_556 1_545 138.00(10) no
Te(1) Ta(2) Ta(1) . 4_556 106.60(10) no
Te(4) Ta(2) Te(5) 4_556 1_545 82.60(10) no
Te(4) Ta(2) Ta(1) 4_556 4_556 55.60(10) no
Te(5) Ta(2) Ta(1) 1_545 4_556 89.10(10) no
Te(4) Te(3) Ta(2) . 4_556 63.90(10) no
Ta(1) Te(5) Ta(2) . 4_566 127.30(10) no
Ta(2) O Ta(2) . 4_556 141.0(10) no
Ta(2) O Ta(1) . 4_556 97.60(10) no
O Ta(1) Te(5) . . 74.5(6) no
Te(4) Ta(1) Te(3) . . 57.20(10) no
Te(4) Ta(1) Ta(2) . . 107.40(10) no
I(2) Ta(1) Te(1) . . 86.20(10) no
Te(1) Ta(1) Ta(2) . 4_556 132.15(8) no
Te(3) Ta(1) Ta(2) . . 131.90(10) no
Te(5) Ta(1) Ta(2) . . 89.57(8) no
O Ta(2) Te(2) . . 91.4(2) no
O Ta(2) Te(5) . 1_545 70.5(6) no
Te(3) Ta(2) Te(4) 4_556 4_556 57.23(7) no
Te(3) Ta(2) Ta(1) 4_556 . 107.22(9) no
I(1) Ta(2) Te(2) . . 87.30(10) no
Te(4) Ta(2) Ta(1) 4_556 . 130.71(8) no
Te(5) Ta(2) Ta(1) 1_545 . 89.20(10) no
Ta(1) Ta(2) Ta(1) . 4_556 75.90(10) no
Te(4) Te(3) Ta(1) . . 59.10(7) no
Ta(2) Te(5) Ta(2) 1_565 4_566 77.80(10) no
Ta(2) O Ta(1) . . 97.40(10) no
Ta(2) O Ta(1) 4_556 . 97.60(10) no
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
Ta(1) O . 2.040(10) yes
Ta(1) I(2) . 2.807(4) yes
Ta(1) Te(3) . 2.900(6) yes
Ta(2) Te(5) 1_545 3.021(3) yes
I(1) Te(3) 4_546 3.540(4) yes
Ta(2) O . 2.010(8) yes
Ta(2) I(1) . 2.814(4) yes
Ta(2) Te(4) 4_556 2.904(6) yes
Ta(1) Ta(2) . 3.042(4) yes
I(2) Te(2) 1_565 3.532(3) yes
Ta(1) Te(4) . 2.776(3) yes
Ta(1) Te(1) . 2.891(6) yes
Ta(1) Te(5) . 2.991(3) yes
Te(1) Te(2) . 2.713(2) yes
I(2) Te(4) 1_565 3.514(4) yes
Ta(2) Te(3) 4_556 2.768(2) no
Ta(1) Ta(2) 4_556 3.046(6) no
Ta(2) Te(1) . 2.782(4) no
Te(5) O 1_565 3.02(2) no