#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027276.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_7027276
loop_
_publ_author_name
'Levason, William'
'Orchard, Simon D.'
'Reid, Gillian'
_publ_contact_author
;
  Dr G. Reid
  Department of Chemistry
  University of Southampton
  Highfield
  Southampton
  SO17 1BJ
;
_publ_section_title
;
 Spectroscopic and structural characterisation of
 fac-[Mn(CO)3{MeC(CH2TeMe)3}]CF3SO3: the first transition metal complex of
 a tritelluroether
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              823
_journal_paper_doi               10.1039/a900615j
_journal_year                    1999
_chemical_compound_source        'CH₂Cl₂/petroleum ether'
_chemical_formula_moiety         '[Mn(CO)~3~{MeC(CH~2~TeMe)~3~}]CF~3~SO~3~''
_chemical_formula_sum            'C12 H18 F3 Mn O6 S Te3'
_chemical_formula_weight         785.06
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             'Mon Jan 18 14:36:07 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.85(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.989(3)
_cell_length_b                   10.033(2)
_cell_length_c                   12.086(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150.0
_cell_volume                     1053.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01558
_diffrn_orient_matrix_UB_12      0.09436
_diffrn_orient_matrix_UB_13      0.02714
_diffrn_orient_matrix_UB_21      0.00848
_diffrn_orient_matrix_UB_22      -0.03027
_diffrn_orient_matrix_UB_23      0.08022
_diffrn_orient_matrix_UB_31      0.11372
_diffrn_orient_matrix_UB_32      -0.01067
_diffrn_orient_matrix_UB_33      0.01250
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2107
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             724.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0255
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0337
_reflns_number_observed          1603
_reflns_number_total             1977
_reflns_observed_criterion       2.00
_cod_data_source_file            900615jsup1.cif
_cod_data_source_block           sdote3_[Mn(CO)3{Te3)]CF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 21/m     '
_cod_original_formula_sum        'C12 H18 F3 Mn O6 S Te3 '
_cod_database_code               7027276
#BEGIN Tags that were not found in dictionaries:
_cell_measurement_2theta_min     20.0
_cell_measurement_2theta_max     26.2
_diffrn_reflns_2theta_max        24.99
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
'   -x,   -y,   -z'
'   +x,1/2-y,   +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_thermal_displace_type
_atom_site_occupancy_factor
Te(1) 0.04480(5) 0.2500 0.40077(4) 0.0165(1) Uij 0.5
Te(2) 0.27663(4) 0.06744(4) 0.23951(3) 0.0270(1) Uij 1.0
Mn(1) 0.3333(1) 0.2500 0.39821(9) 0.0155(3) Uij 0.5
S(1) 0.1837(2) 0.2500 0.7933(2) 0.0309(6) Uij 0.5
F(1) 0.4786(7) 0.2500 0.8124(7) 0.086(3) Uij 0.5
F(2) 0.3517(9) 0.0459(8) 0.8100(7) 0.049(2) Uij 0.5
F(3) 0.405(1) 0.162(1) 0.9606(6) 0.077(3) Uij 0.5
O(1) 0.3955(5) 0.0465(4) 0.5802(3) 0.031(1) Uij 1.0
O(2) 0.6587(6) 0.2500 0.3916(5) 0.037(2) Uij 0.5
O(3) 0.1633(7) 0.2500 0.6717(5) 0.045(2) Uij 0.5
O(4) 0.212(1) 0.111(1) 0.8493(9) 0.061(3) Uij 0.5
O(5) 0.078(1) 0.182(1) 0.8331(9) 0.057(3) Uij 0.5
C(1) 0.3693(6) 0.1241(6) 0.5074(4) 0.022(1) Uij 1.0
C(2) 0.5299(9) 0.2500 0.3915(6) 0.022(2) Uij 0.5
C(3) -0.009(1) 0.053(1) 0.434(1) 0.034(3) Uij 0.5
C(4) -0.0927(10) 0.2500 0.2251(7) 0.035(2) Uij 0.5
C(5) -0.0202(8) 0.2500 0.1235(6) 0.022(2) Uij 0.5
C(6) -0.1572(9) 0.2500 0.0174(7) 0.031(2) Uij 0.5
C(7) 0.0670(6) 0.1220(6) 0.1146(4) 0.026(1) Uij 1.0
C(8) 0.430(1) 0.085(1) 0.1406(9) 0.029(3) Uij 0.5
C(9) 0.203(1) -0.091(1) 0.3058(9) 0.030(3) Uij 0.5
C(10) 0.368(1) 0.168(1) 0.8469(10) 0.034(3) Uij 0.5
H(1) -0.1179 0.0426 0.4225 0.0418 Uiso ?
H(2) 0.0240 -0.0076 0.3837 0.0418 Uiso ?
H(3) 0.0403 0.0287 0.5110 0.0418 Uiso ?
H(4) -0.1531 0.1727 0.2166 0.0420 Uiso ?
H(5) -0.1531 0.3273 0.2166 0.0420 Uiso ?
H(6) -0.2164 0.3281 0.0176 0.0376 Uiso ?
H(7) -0.1201 0.2500 -0.0495 0.0376 Uiso ?
H(8) -0.2184 0.1735 0.0190 0.0376 Uiso ?
H(9) 0.0923 0.1259 0.0428 0.0304 Uiso ?
H(10) -0.0035 0.0514 0.1135 0.0304 Uiso ?
H(11) 0.5304 0.0627 0.1855 0.0345 Uiso ?
H(12) 0.4015 0.0263 0.0774 0.0345 Uiso ?
H(13) 0.4298 0.1741 0.1144 0.0345 Uiso ?
H(14) 0.1220 -0.0656 0.3385 0.0356 Uiso ?
H(15) 0.1680 -0.1550 0.2479 0.0356 Uiso ?
H(16) 0.2858 -0.1267 0.3639 0.0356 Uiso ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 24 0.003 0.002 'International Tables'
H 0 36 0.000 0.000 'International Tables'
O 0 12 0.011 0.006 'International Tables'
S 0 2 0.125 0.123 'International Tables'
F 0 6 0.017 0.010 'International Tables'
Te 0 6 -0.531 1.675 'International Tables'
Mn 0 2 0.337 0.728 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 -1
2 3 -1
1 2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Mn(1) Te(1) C(3) 106.4(3) yes
Mn(1) Te(1) C(4) 108.0(3) yes
C(3) Te(1) C(3) 140.9(8) yes
C(3) Te(1) C(4) 94.8(3) yes
Mn(1) Te(2) C(7) 107.9(2) yes
Mn(1) Te(2) C(8) 109.5(3) yes
Mn(1) Te(2) C(9) 106.9(3) yes
C(7) Te(2) C(8) 99.6(3) yes
C(7) Te(2) C(9) 99.6(3) yes
C(8) Te(2) C(9) 130.8(5) yes
Te(1) Mn(1) Te(2) 90.08(3) yes
Te(1) Mn(1) C(1) 89.1(2) yes
Te(1) Mn(1) C(2) 178.1(2) yes
Te(2) Mn(1) Te(2*) 89.31(4) yes
Te(2) Mn(1) C(1) 90.6(2) yes
Te(2) Mn(1) C(1*) 179.1(2) yes
Te(2) Mn(1) C(2) 88.6(2) yes
Te(2) Mn(1) C(1) 179.1(2) yes
Te(2) Mn(1) C(1*) 90.6(2) yes
Te(2) Mn(1) C(2) 88.6(2) yes
C(1) Mn(1) C(1*) 89.4(4) yes
C(1) Mn(1) C(2) 92.2(2) yes
O(3) S(1) O(4) 114.4(4) yes
O(3) S(1) O(5) 116.6(5) yes
O(3) S(1) C(10) 103.4(5) yes
O(4) S(1) O(4) 129.5(8) yes
O(4) S(1) O(5) 110.5(7) yes
O(4) S(1) C(10) 102.8(6) yes
O(4) S(1) O(5) 110.5(7) yes
O(4) S(1) C(10) 102.8(6) yes
O(5) S(1) C(10) 107.8(6) yes
O(5) S(1) C(10) 139.6(6) yes
O(5) S(1) C(10) 107.8(6) yes
Mn(1) C(1) O(1) 177.6(5) yes
Mn(1) C(2) O(2) 177.4(7) yes
Te(1) C(4) C(5) 122.2(5) yes
C(4) C(5) C(6) 104.8(6) yes
C(4) C(5) C(7) 112.9(4) yes
C(4) C(5) C(7) 112.9(4) yes
C(6) C(5) C(7) 105.0(4) yes
C(6) C(5) C(7) 105.0(4) yes
C(7) C(5) C(7) 115.0(7) yes
Te(2) C(7) C(5) 122.5(4) yes
S(1) C(10) F(1) 106.0(7) yes
S(1) C(10) F(2) 107.0(8) yes
S(1) C(10) F(3) 110.8(10) yes
F(1) C(10) F(2) 117(1) yes
F(1) C(10) F(3) 108.7(9) yes
F(1) C(10) O(4) 159.2(10) yes
F(2) C(10) F(3) 106(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Te(1) Mn(1) 2.601(2) yes
Te(1) C(3) 2.10(1) yes
Te(1) C(4) 2.165(8) yes
Te(2) Mn(1) 2.6063(8) yes
Te(2) C(7) 2.162(5) yes
Te(2) C(8) 2.05(1) yes
Te(2) C(9) 1.97(1) yes
Mn(1) C(1) 1.795(6) yes
Mn(1) C(2) 1.790(8) yes
S(1) O(3) 1.433(6) yes
S(1) O(4) 1.55(1) yes
S(1) O(5) 1.36(1) yes
S(1) C(10) 1.81(1) yes
F(1) C(10) 1.43(1) yes
F(2) C(10) 1.30(2) yes
F(3) C(10) 1.33(1) yes
C(4) C(5) 1.53(1) yes
C(5) C(6) 1.534(10) yes
C(5) C(7) 1.523(7) yes
