#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005556.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_2005556
loop_
_publ_author_name
'Gindelberger, D. E.'
_publ_section_title
;
 [(CpTi)₆(μ₃-Te)₆(μ₃-O)₂]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2493
_journal_page_last               2495
_journal_paper_doi               10.1107/S0108270196004854
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C30 H30 O2 Te6 Ti6'
_chemical_formula_sum            'C30 H30 O2 Te6 Ti6'
_chemical_formula_weight         1475.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 115.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.388(2)
_cell_length_b                   16.781(7)
_cell_length_c                   11.234(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    138
_cell_measurement_theta_max      24
_cell_measurement_theta_min      22
_cell_volume                     1766.1(9)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  N/A
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2572
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.184
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   'empirical via \y scan (MolEN; Fair, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.785
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.543
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1841
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)² non-Poisson contribution'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0373
_reflns_number_observed          1841
_reflns_number_total             2289
_reflns_observed_criterion       >3\s(F^2^)
_cod_data_source_file            sz1028.cif
_cod_data_source_block           sz1028a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^ non-Poisson
contribution' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/\s(F)^2^ non-Poisson contribution'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1757(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
-x,-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Te1 .21928(1) .61974(1) .47769(1) 1.22(1)
Te2 .31576(1) .44074(1) .64436(1) 1.28(1)
Te3 -.04249(1) .67822(1) .56794(1) 1.28(1)
Ti1 .1875(2) .5757(1) .7041(2) 1.22(4)
Ti2 -.0774(2) .6145(1) .3239(2) 1.10(3)
Ti3 .1482(2) .4632(1) .3738(2) 1.30(4)
O1 .0470(6) .4971(4) .6982(5) 1.4(1)
C1 .362(1) .6755(6) .8233(9) 2.0(2)
C2 .426(1) .6005(7) .8606(9) 2.0(2)
C3 .354(1) .5590(6) .9233(9) 1.8(2)
C4 .248(1) .6093(7) .9255(9) 2.4(2)
C5 .252(1) .6803(6) .8657(9) 2.3(2)
C6 -.178(1) .7403(6) .2260(9) 1.8(2)
C7 -.2618(9) .6796(6) .1406(9) 1.7(2)
C8 -.1743(9) .6388(6) .0933(8) 1.4(2)
C9 -.0385(9) .6741(6) .1524(8) 1.4(2)
C10 -.042(1) .7368(6) .2318(9) 1.9(2)
C11 .142(1) .3952(6) .1905(9) 2.0(2)
C12 .2741(9) .3745(6) .2953(9) 1.8(2)
C13 .3574(9) .4431(7) .3357(9) 2.3(2)
C14 .279(1) .5063(6) .2550(9) 2.5(2)
C15 .146(1) .4771(6) .1651(8) 1.9(2)
H1 .38783(1) .71588(1) .77802(1) 2.6
H2 .50353(1) .58079(1) .84618(1) 2.6
H3 .37468(1) .50623(1) .95801(1) 2.3
H4 .18354(1) .59654(1) .96214(1) 3.1
H5 .19165(1) .72496(1) .85457(1) 3.0
H6 -.20972(1) .77730(1) .27194(1) 2.3
H7 -.35897(1) .66817(1) .11891(1) 2.3
H8 -.20217(1) .59549(1) .03263(1) 1.8
H9 .04252(1) .65775(1) .14012(1) 1.8
H10 .03492(1) .77140(1) .28152(1) 2.4
H11 .06483(1) .35985(1) .14504(1) 2.6
H12 .30126(1) .32258(1) .33195(1) 2.3
H13 .45085(1) .44651(1) .40552(1) 3.0
H14 .31068(1) .56008(1) .26035(1) 3.3
H15 .07169(1) .50723(1) .09917(1) 2.4
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
_geom_angle_publ_flag
Te1 Ti1 Te2 . . 75.10(10) yes
Te1 Ti1 Te3 . . 75.50(10) yes
Te2 Ti1 Te3 . . 137.10(10) yes
Te1 Ti1 O1 . . 121.8(2) yes
Te2 Ti1 O1 . . 82.9(2) yes
Te3 Ti1 O1 . . 86.8(2) yes
Te1 Ti2 Te2 . 3_656 136.6(2) yes
Te1 Ti2 Te3 . . 75.10(10) yes
Te2 Ti2 Te3 3_656 3_656 75.50(10) yes
Te1 Ti2 O1 . . 85.5(2) yes
Te2 Ti2 O1 . . 84.3(2) yes
Te3 Ti2 O1 3_656 . 122.2(2) yes
Te1 Ti3 Te2 . . 75.30(10) yes
Te1 Ti3 Te3 . . 138.0(2) yes
Te2 Ti3 Te3 . . 75.90(10) yes
Te1 Ti3 O1 . . 85.0(2) yes
Te2 Ti3 O1 . . 122.9(2) yes
Te3 Ti3 O1 . . 86.7(2) yes
Ti1 Te1 Ti2 . . 91.24(5) no
Ti1 Te1 Ti3 . . 91.11(5) no
Ti2 Te1 Ti3 . . 72.31(5) no
Ti1 Te2 Ti3 . . 90.87(5) no
Ti1 Te3 Ti2 . . 91.20(5) no
Te1 Ti1 C1 . . 88.1(3) no
Te1 Ti1 C2 . . 97.6(3) no
Te1 Ti1 C3 . . 131.6(3) no
Te1 Ti1 C4 . . 144.5(3) no
Te1 Ti1 C5 . . 113.0(3) no
Te2 Ti1 O1 . . 82.92(19) no
Te2 Ti1 C1 . . 111.4(3) no
Te2 Ti1 C2 . . 82.4(3) no
Te2 Ti1 C3 . . 86.8(3) no
Te2 Ti1 C4 . . 120.0(3) no
Te2 Ti1 C5 . . 138.6(3) no
Te3 Ti1 O1 . . 86.8(2) no
Te3 Ti1 C1 . . 98.0(3) no
Te3 Ti1 C2 . . 132.0(3) no
Te3 Ti1 C3 . . 136.0(3) no
Te3 Ti1 C4 . . 101.9(3) no
Te3 Ti1 C5 . . 82.0(3) no
O1 Ti1 C1 . . 149.8(3) no
O1 Ti1 C2 . . 132.1(3) no
O1 Ti1 C3 . . 99.2(3) no
O1 Ti1 C4 . . 93.0(3) no
O1 Ti1 C5 . . 118.7(3) no
Te1 Ti2 C6 . . 113.6(3) no
Te1 Ti2 C7 . . 140.8(3) no
Te1 Ti2 C8 . . 120.1(3) no
Te1 Ti2 C9 . . 87.7(3) no
Te1 Ti2 C10 . . 84.7(3) no
Te3 Ti2 C6 . . 87.8(3) no
Te3 Ti2 C7 . . 112.7(3) no
Te3 Ti2 C8 . . 144.4(3) no
Te3 Ti2 C9 . . 129.9(3) no
Te3 Ti2 C10 . . 96.8(3) no
Te1 Ti3 C11 . . 135.9(3) no
Te1 Ti3 C12 . . 129.9(3) no
Te1 Ti3 C13 . . 96.2(3) no
Te1 Ti3 C14 . . 80.9(3) no
Te1 Ti3 C15 . . 102.0(3) no
Te2 Ti3 C11 . . 131.4(3) no
Te2 Ti3 C12 . . 97.8(3) no
Te2 Ti3 C13 . . 89.4(3) no
Te2 Ti3 C14 . . 114.2(3) no
Te2 Ti3 C15 . . 146.3(3) no
C2 C1 C5 . . 107.1(9) no
C1 C2 C3 . . 108.1(10) no
C2 C3 C4 . . 107.6(9) no
C3 C4 C5 . . 108.6(9) no
C1 C5 C4 . . 108.5(10) no
C7 C6 C10 . . 108.5(9) no
C6 C7 C8 . . 107.3(9) no
C7 C8 C9 . . 107.4(9) no
C8 C9 C10 . . 108.6(9) no
C6 C10 C9 . . 108.2(9) no
C12 C11 C15 . . 107.9(10) no
C11 C12 C13 . . 108.3(10) no
C12 C13 C14 . . 107.7(10) no
C13 C14 C15 . . 108.7(10) no
C11 C15 C14 . . 107.4(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
Te1 Ti1 . 2.802(2) yes
Te1 Ti2 . 2.809(2) yes
Te1 Ti3 . 2.830(2) yes
Ti1 O1 . 1.943(6) yes
Te2 Ti1 . 2.844(2) yes
Te2 Ti2 . 2.806(2) yes
Te2 Ti3 . 2.799(2) yes
Ti2 O1 . 1.925(6) yes
Te3 Ti1 . 2.798(2) yes
Te3 Ti2 . 2.815(2) yes
Te3 Ti3 3_566 2.801(2) yes
Ti3 O1 3_566 1.947(6) yes
Ti1 C1 . 2.402(10) no
Ti1 C2 . 2.372(10) no
Ti1 C3 . 2.336(10) no
Ti1 C4 . 2.354(11) no
Ti1 C5 . 2.397(10) no
Ti2 C6 . 2.394(10) no
Ti2 C7 . 2.384(10) no
Ti2 C8 . 2.374(10) no
Ti2 C9 . 2.354(9) no
Ti2 C10 . 2.390(10) no
Ti3 C11 . 2.331(10) no
Ti3 C12 . 2.384(9) no
Ti3 C13 . 2.413(10) no
Ti3 C14 . 2.390(10) no
Ti3 C15 . 2.346(10) no
C1 C2 . 1.395(15) no
C1 C5 . 1.416(15) no
C2 C3 . 1.407(14) no
C3 C4 . 1.396(15) no
C4 C5 . 1.374(16) no
C6 C7 . 1.409(15) no
C6 C10 . 1.387(15) no
C7 C8 . 1.410(14) no
C8 C9 . 1.403(14) no
C9 C10 . 1.388(14) no
C11 C12 . 1.409(15) no
C11 C15 . 1.403(15) no
C12 C13 . 1.390(15) no
C13 C14 . 1.402(16) no
C14 C15 . 1.401(16) no
Ti1 Cp1* . 2.050(2) yes
(Ti1 C)ave . 2.372 yes
Ti2 Cp2* . 2.060(2) yes
(Ti2 C)ave . 2.379 yes
Ti3 Cp3* . 2.050(2) yes
(Ti3 C)ave . 2.373 yes
