#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321286
loop_
_publ_author_name
'William Levason'
'Simon D. Orchard'
'Gillian Reid'
_publ_contact_author_address
;
   Department of Chemistry
   University of Southampton
   Highfield
   Southampton
   SO17 1BJ
   UK
;
_publ_contact_author_email       ' gr@soton.ac.uk '
_publ_contact_author_fax         ' 01703 593781 '
_publ_contact_author_name        ' Dr G. Reid'
_publ_contact_author_phone       ' 01703 593609 '
_publ_section_title
;
 Synthesis, Spectroscopic, and Structural Studies on Transition Metal
 Complexes Involving Homoleptic Tripodal Selenoether and Telluroether
 Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3853
_journal_page_last               3859
_journal_paper_doi               10.1021/ic991330r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Ru{MeC(CH2SeMe)3}2][CF3SO3]2'
_chemical_formula_sum            'C18 H36 F6 O6 Ru S8'
_chemical_formula_weight         820.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-11-02
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;

?

;
_cell_angle_alpha                108.33(2)
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                106.01(2)
_cell_formula_units_Z            1
_cell_length_a                   8.658(3)
_cell_length_b                   11.533(3)
_cell_length_c                   8.659(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.7
_cell_volume                     782.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;

DIRDIF92 PATTY (Beurskens, 1992)

;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.04470
_diffrn_orient_matrix_UB_12      0.06135
_diffrn_orient_matrix_UB_13      -0.03247
_diffrn_orient_matrix_UB_21      0.07554
_diffrn_orient_matrix_UB_22      0.07301
_diffrn_orient_matrix_UB_23      0.08998
_diffrn_orient_matrix_UB_31      0.08344
_diffrn_orient_matrix_UB_32      0.00840
_diffrn_orient_matrix_UB_33      -0.07671
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01708
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2963
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        -2.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             418.00
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.78
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.569
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0140
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                2061
_reflns_number_total             2762
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic991330r_3.cif
_cod_data_source_block           sdo298_[Ru(S-tripod)2]{CF3SO3)2
_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 -1 '
_cod_original_formula_sum        'C18 H36 F6 O6 S8 Ru '
_cod_database_code               4321286
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ru(1) 0.0000 0.0000 0.0000 0.0324(2) 0.500 S Uani d ?
S(1) -0.2649(2) 0.0197(2) -0.0222(2) 0.0422(5) 1.000 . Uani d ?
S(2) 0.0993(2) 0.1910(2) -0.0631(2) 0.0424(5) 1.000 . Uani d ?
S(3) 0.0279(2) 0.1227(2) 0.2812(2) 0.0454(5) 1.000 . Uani d ?
S(4) 0.6391(3) 0.3254(3) 0.6705(3) 0.084(1) 1.000 . Uani d ?
F(1) 0.424(1) 0.4377(9) 0.720(1) 0.196(5) 1.000 . Uani d ?
F(2) 0.430(1) 0.3343(9) 0.4658(9) 0.172(4) 1.000 . Uani d ?
F(3) 0.344(1) 0.237(1) 0.628(1) 0.259(5) 1.000 . Uani d ?
O(1) 0.741(1) 0.449(1) 0.656(1) 0.190(5) 1.000 . Uani d ?
O(2) 0.641(1) 0.328(1) 0.8301(9) 0.152(4) 1.000 . Uani d ?
O(3) 0.655(1) 0.224(1) 0.544(1) 0.185(5) 1.000 . Uani d ?
C(1) -0.3250(9) 0.0189(8) -0.2233(9) 0.058(3) 1.000 . Uani d ?
C(2) -0.2703(8) 0.1793(7) 0.1061(9) 0.049(2) 1.000 . Uani d ?
C(3) -0.1102(9) 0.2878(7) 0.1666(8) 0.045(2) 1.000 . Uani d ?
C(4) -0.159(1) 0.4119(8) 0.237(1) 0.066(3) 1.000 . Uani d ?
C(5) -0.0121(9) 0.3047(7) 0.0265(9) 0.048(2) 1.000 . Uani d ?
C(6) 0.3018(9) 0.2804(7) 0.040(1) 0.060(3) 1.000 . Uani d ?
C(7) -0.0120(9) 0.2745(7) 0.3056(9) 0.050(2) 1.000 . Uani d ?
C(8) -0.134(1) 0.0502(8) 0.381(1) 0.069(3) 1.000 . Uani d ?
C(9) 0.447(1) 0.341(1) 0.619(1) 0.090(4) 1.000 . Uani d ?
H(1) -0.4299 0.0291 -0.2270 0.069 1.000 . Uiso c ?
H(2) -0.2500 0.0872 -0.2457 0.069 1.000 . Uiso c ?
H(3) -0.3266 -0.0603 -0.3023 0.069 1.000 . Uiso c ?
H(4) -0.3374 0.2059 0.0443 0.059 1.000 . Uiso c ?
H(5) -0.3185 0.1699 0.2004 0.059 1.000 . Uiso c ?
H(6) -0.0635 0.4830 0.2756 0.079 1.000 . Uiso c ?
H(7) -0.2219 0.4219 0.1541 0.079 1.000 . Uiso c ?
H(8) -0.2196 0.4064 0.3257 0.079 1.000 . Uiso c ?
H(9) 0.0649 0.3873 0.0667 0.058 1.000 . Uiso c ?
H(10) -0.0855 0.3010 -0.0597 0.058 1.000 . Uiso c ?
H(11) 0.3727 0.2303 0.0043 0.071 1.000 . Uiso c ?
H(12) 0.3375 0.3573 0.0150 0.071 1.000 . Uiso c ?
H(13) 0.3007 0.3005 0.1551 0.071 1.000 . Uiso c ?
H(14) -0.0677 0.2924 0.3991 0.060 1.000 . Uiso c ?
H(15) 0.0904 0.3378 0.3260 0.060 1.000 . Uiso c ?
H(16) -0.1229 0.1028 0.4925 0.082 1.000 . Uiso c ?
H(17) -0.2354 0.0422 0.3272 0.082 1.000 . Uiso c ?
H(18) -0.1285 -0.0320 0.3757 0.082 1.000 . Uiso c ?
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 18 0.002 0.002
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
H 0 36 0.000 0.000
;International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.2)

;
S 0 8 0.110 0.124
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
O 0 6 0.008 0.006
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
F 0 6 0.014 0.010
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
Ru 0 1 -1.420 0.836
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 3 -2
0 4 -3
0 4 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Ru(1) S(1) 180.00 . . 2 yes
S(1) Ru(1) S(2) 88.81(6) . . . yes
S(1) Ru(1) S(2) 91.19(6) . . 2 yes
S(1) Ru(1) S(3) 87.52(6) . . . yes
S(1) Ru(1) S(3) 92.48(6) . . 2 yes
S(1) Ru(1) S(2) 91.19(6) 2 . . yes
S(1) Ru(1) S(2) 88.81(6) 2 . 2 yes
S(1) Ru(1) S(3) 92.48(6) 2 . . yes
S(1) Ru(1) S(3) 87.52(6) 2 . 2 yes
S(2) Ru(1) S(2) 180.00 . . 2 yes
S(2) Ru(1) S(3) 89.84(6) . . . yes
S(2) Ru(1) S(3) 90.16(6) . . 2 yes
S(2) Ru(1) S(3) 90.16(6) 2 . . yes
S(2) Ru(1) S(3) 89.84(6) 2 . 2 yes
S(3) Ru(1) S(3) 180.00 . . 2 yes
Ru(1) S(1) C(1) 111.5(3) . . . yes
Ru(1) S(1) C(2) 111.2(2) . . . yes
C(1) S(1) C(2) 101.1(3) . . . yes
Ru(1) S(2) C(5) 111.1(2) . . . yes
Ru(1) S(2) C(6) 111.0(3) . . . yes
C(5) S(2) C(6) 101.1(3) . . . yes
Ru(1) S(3) C(7) 110.5(2) . . . yes
Ru(1) S(3) C(8) 110.9(3) . . . yes
C(7) S(3) C(8) 100.5(3) . . . yes
O(1) S(4) O(2) 112.2(7) . . . yes
O(1) S(4) O(3) 110.1(6) . . . yes
O(1) S(4) C(9) 97.1(6) . . . yes
O(2) S(4) O(3) 123.1(6) . . . yes
O(2) S(4) C(9) 105.3(5) . . . yes
O(3) S(4) C(9) 105.3(6) . . . yes
S(1) C(1) H(1) 109.3 . . . no
S(1) C(1) H(2) 109.3 . . . no
S(1) C(1) H(3) 109.3 . . . no
H(1) C(1) H(2) 109.6 . . . no
H(1) C(1) H(3) 109.6 . . . no
H(2) C(1) H(3) 109.7 . . . no
S(1) C(2) C(3) 118.6(5) . . . yes
S(1) C(2) H(4) 107.2 . . . no
S(1) C(2) H(5) 107.2 . . . no
C(3) C(2) H(4) 107.1 . . . no
C(3) C(2) H(5) 107.1 . . . no
H(4) C(2) H(5) 109.4 . . . no
C(2) C(3) C(4) 105.5(6) . . . yes
C(2) C(3) C(5) 112.5(6) . . . yes
C(2) C(3) C(7) 112.0(6) . . . yes
C(4) C(3) C(5) 106.0(6) . . . yes
C(4) C(3) C(7) 107.4(6) . . . yes
C(5) C(3) C(7) 112.9(6) . . . yes
C(3) C(4) H(6) 109.4 . . . no
C(3) C(4) H(7) 109.4 . . . no
C(3) C(4) H(8) 109.3 . . . no
H(6) C(4) H(7) 109.6 . . . no
H(6) C(4) H(8) 109.5 . . . no
H(7) C(4) H(8) 109.6 . . . no
S(2) C(5) C(3) 119.0(5) . . . yes
S(2) C(5) H(9) 107.0 . . . no
S(2) C(5) H(10) 107.0 . . . no
C(3) C(5) H(9) 107.0 . . . no
C(3) C(5) H(10) 107.1 . . . no
H(9) C(5) H(10) 109.5 . . . no
S(2) C(6) H(11) 109.4 . . . no
S(2) C(6) H(12) 109.3 . . . no
S(2) C(6) H(13) 109.4 . . . no
H(11) C(6) H(12) 109.5 . . . no
H(11) C(6) H(13) 109.7 . . . no
H(12) C(6) H(13) 109.6 . . . no
S(3) C(7) C(3) 119.7(5) . . . yes
S(3) C(7) H(14) 106.8 . . . no
S(3) C(7) H(15) 106.8 . . . no
C(3) C(7) H(14) 106.9 . . . no
C(3) C(7) H(15) 106.9 . . . no
H(14) C(7) H(15) 109.5 . . . no
S(3) C(8) H(16) 109.3 . . . no
S(3) C(8) H(17) 109.4 . . . no
S(3) C(8) H(18) 109.4 . . . no
H(16) C(8) H(17) 109.6 . . . no
H(16) C(8) H(18) 109.6 . . . no
H(17) C(8) H(18) 109.7 . . . no
S(4) C(9) F(1) 111.1(8) . . . yes
S(4) C(9) F(2) 110.0(9) . . . yes
S(4) C(9) F(3) 103(1) . . . yes
F(1) C(9) F(2) 116(1) . . . yes
F(1) C(9) F(3) 110(1) . . . yes
F(2) C(9) F(3) 106(1) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) S(1) 2.375(2) . . yes
Ru(1) S(1) 2.375(2) . 2 yes
Ru(1) S(2) 2.373(2) . . yes
Ru(1) S(2) 2.373(2) . 2 yes
Ru(1) S(3) 2.367(2) . . yes
Ru(1) S(3) 2.367(2) . 2 yes
S(1) C(1) 1.800(7) . . yes
S(1) C(2) 1.841(7) . . yes
S(2) C(5) 1.829(7) . . yes
S(2) C(6) 1.810(8) . . yes
S(3) C(7) 1.826(7) . . yes
S(3) C(8) 1.813(8) . . yes
S(4) O(1) 1.497(9) . . yes
S(4) O(2) 1.373(7) . . yes
S(4) O(3) 1.374(8) . . yes
S(4) C(9) 1.79(1) . . yes
F(1) C(9) 1.25(1) . . yes
F(2) C(9) 1.30(1) . . yes
F(3) C(9) 1.31(1) . . yes
C(1) H(1) 0.95 . . no
C(1) H(2) 0.95 . . no
C(1) H(3) 0.95 . . no
C(2) C(3) 1.53(1) . . yes
C(2) H(4) 0.95 . . no
C(2) H(5) 0.95 . . no
C(3) C(4) 1.546(9) . . yes
C(3) C(5) 1.531(9) . . yes
C(3) C(7) 1.53(1) . . yes
C(4) H(6) 0.95 . . no
C(4) H(7) 0.95 . . no
C(4) H(8) 0.95 . . no
C(5) H(9) 0.95 . . no
C(5) H(10) 0.95 . . no
C(6) H(11) 0.95 . . no
C(6) H(12) 0.95 . . no
C(6) H(13) 0.95 . . no
C(7) H(14) 0.95 . . no
C(7) H(15) 0.95 . . no
C(8) H(16) 0.95 . . no
C(8) H(17) 0.95 . . no
C(8) H(18) 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(2) F(3) 3.536(8) . 1_554 no
F(1) C(4) 3.20(1) . 2_566 no
F(1) C(6) 3.43(1) . 2_666 no
F(1) F(2) 3.47(1) . 2_666 no
F(2) F(2) 3.52(2) . 2_666 no
F(3) C(8) 3.28(1) . 2_556 no
F(3) C(6) 3.49(1) . 1_556 no
O(1) C(7) 3.31(1) . 2_666 no
O(1) C(4) 3.49(1) . 2_666 no
O(1) C(5) 3.49(1) . 2_666 no
O(1) C(6) 3.51(1) . 2_666 no
O(2) C(6) 3.50(1) . 1_556 no
O(2) C(5) 3.52(1) . 1_656 no
O(2) C(2) 3.53(1) . 1_656 no
O(2) C(1) 3.54(1) . 1_656 no
O(3) C(8) 3.12(1) . 1_655 no
O(3) C(1) 3.59(1) . 1_656 no
