#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:01:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180219 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/05/7110529.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_7110529
loop_
_publ_author_name
'Levason, William'
'Orchard, Simon D.'
'Reid, Gillian'
_publ_section_title
;
 [Ru{MeC(CH2EMe)3}2](CF3SO3)2: the first homoleptic hexaseleno- and
 hexatelluro-ether complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1071
_journal_paper_doi               10.1039/a901930h
_journal_year                    1999
_chemical_formula_moiety         '[RuSe~6~C~16~H~36~][CF~3~SO~3~]~2~'
_chemical_formula_sum            'C18 H36 F6 O6 Ru S2 Se6'
_chemical_formula_weight         1101.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.369(9)
_cell_angle_beta                 91.648(7)
_cell_angle_gamma                106.530(7)
_cell_formula_units_Z            1
_cell_length_a                   8.8436(5)
_cell_length_b                   11.6692(15)
_cell_length_c                   8.7056(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      17.6
_cell_volume                     815.63(15)
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0272
_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            3079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0.9%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.368
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+2.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2263
_reflns_number_total             2875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901930hsup1.cif
_cod_data_source_block           shelxl97
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+2.2211P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+2.2211P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        815.62(14)
_cod_database_code               7110529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.0000 0.0000 0.5000 0.03238(18) Uani 1 d S
Se1 Se 0.09550(7) 0.19489(6) 0.42426(7) 0.04209(19) Uani 1 d .
Se2 Se 0.03635(8) 0.12823(6) 0.78893(7) 0.0451(2) Uani 1 d .
Se3 Se -0.27277(7) 0.01666(6) 0.48365(8) 0.04126(19) Uani 1 d .
S1 S -0.3575(4) 0.3297(3) 0.1715(3) 0.0920(9) Uani 1 d .
F1 F -0.5583(11) 0.3250(10) -0.0481(10) 0.170(4) Uani 1 d .
F2 F -0.5840(13) 0.4251(13) 0.2004(15) 0.204(5) Uani 1 d .
F3 F -0.6399(15) 0.2276(14) 0.1253(14) 0.300(10) Uani 1 d .
O1 O -0.3535(11) 0.3417(11) 0.3334(10) 0.138(4) Uani 1 d .
O2 O -0.2623(14) 0.4557(11) 0.1551(15) 0.196(6) Uani 1 d .
O3 O -0.3267(19) 0.2351(12) 0.0558(16) 0.210(7) Uani 1 d .
C1 C 0.3064(8) 0.2937(7) 0.5414(11) 0.065(2) Uani 1 d .
H1A H 0.3803 0.2478 0.5062 0.080 Uiso 1 calc .
H1B H 0.3025 0.3093 0.6557 0.080 Uiso 1 calc .
H1C H 0.3400 0.3726 0.5200 0.080 Uiso 1 calc .
C2 C -0.0206(8) 0.3132(6) 0.5289(9) 0.0474(15) Uani 1 d .
H2A H 0.0559 0.3970 0.5666 0.080 Uiso 1 calc .
H2B H -0.0955 0.3129 0.4449 0.080 Uiso 1 calc .
C3 C -0.1111(8) 0.2959(6) 0.6680(9) 0.0487(16) Uani 1 d .
C4 C -0.1584(10) 0.4183(7) 0.7383(10) 0.064(2) Uani 1 d .
H4A H -0.2177 0.4122 0.8277 0.080 Uiso 1 calc .
H4B H -0.2224 0.4286 0.6556 0.080 Uiso 1 calc .
H4C H -0.0641 0.4897 0.7751 0.080 Uiso 1 calc .
C5 C -0.0133(9) 0.2854(6) 0.8069(8) 0.0507(16) Uani 1 d .
H5A H -0.0680 0.3037 0.9020 0.080 Uiso 1 calc .
H5B H 0.0871 0.3524 0.8293 0.080 Uiso 1 calc .
C6 C -0.1424(11) 0.0513(8) 0.8899(10) 0.066(2) Uani 1 d .
H6A H -0.1381 -0.0298 0.8904 0.080 Uiso 1 calc .
H6B H -0.2404 0.0415 0.8295 0.080 Uiso 1 calc .
H6C H -0.1366 0.1045 0.9993 0.080 Uiso 1 calc .
C7 C -0.2699(8) 0.1880(7) 0.6118(8) 0.0479(15) Uani 1 d .
H7A H -0.3380 0.2140 0.5487 0.080 Uiso 1 calc .
H7B H -0.3195 0.1818 0.7081 0.080 Uiso 1 calc .
C8 C -0.3330(9) 0.0245(8) 0.2697(9) 0.0598(19) Uani 1 d .
H8A H -0.3393 -0.0538 0.1883 0.080 Uiso 1 calc .
H8B H -0.2547 0.0923 0.2486 0.080 Uiso 1 calc .
H8C H -0.4346 0.0388 0.2672 0.080 Uiso 1 calc .
C9 C -0.5434(16) 0.3412(12) 0.1102(16) 0.103(3) Uiso 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se2 Ru1 Se2 180.0 2_556 .
Se2 Ru1 Se3 87.56(2) 2_556 2_556
Se2 Ru1 Se3 92.44(2) . 2_556
Se2 Ru1 Se3 92.44(2) 2_556 .
Se2 Ru1 Se3 87.56(2) . .
Se3 Ru1 Se3 180.0 2_556 .
Se2 Ru1 Se1 89.81(2) 2_556 .
Se2 Ru1 Se1 90.19(2) . .
Se3 Ru1 Se1 90.99(2) 2_556 .
Se3 Ru1 Se1 89.02(2) . .
Se2 Ru1 Se1 90.19(2) 2_556 2_556
Se2 Ru1 Se1 89.82(2) . 2_556
Se3 Ru1 Se1 89.01(2) 2_556 2_556
Se3 Ru1 Se1 90.98(2) . 2_556
Se1 Ru1 Se1 180.0 . 2_556
C1 Se1 C2 98.1(3) . .
C1 Se1 Ru1 109.1(3) . .
C2 Se1 Ru1 109.3(2) . .
C6 Se2 C5 97.8(3) . .
C6 Se2 Ru1 108.1(3) . .
C5 Se2 Ru1 109.2(2) . .
C8 Se3 C7 97.5(3) . .
C8 Se3 Ru1 109.8(2) . .
C7 Se3 Ru1 109.59(19) . .
O3 S1 O1 125.1(7) . .
O3 S1 O2 109.3(8) . .
O1 S1 O2 108.4(7) . .
O3 S1 C9 108.7(9) . .
O1 S1 C9 106.6(6) . .
O2 S1 C9 94.5(7) . .
C3 C2 Se1 120.7(5) . .
C2 C3 C5 114.1(6) . .
C2 C3 C7 112.3(6) . .
C5 C3 C7 112.3(6) . .
C2 C3 C4 105.8(6) . .
C5 C3 C4 106.1(6) . .
C7 C3 C4 105.3(6) . .
C3 C5 Se2 120.7(4) . .
C3 C7 Se3 120.3(4) . .
F2 C9 F1 118.4(13) . .
F2 C9 F3 106.9(14) . .
F1 C9 F3 105.0(11) . .
F2 C9 S1 115.8(11) . .
F1 C9 S1 109.9(10) . .
F3 C9 S1 98.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Se2 2.4701(7) 2_556
Ru1 Se2 2.4701(7) .
Ru1 Se3 2.4781(6) 2_556
Ru1 Se3 2.4781(6) .
Ru1 Se1 2.4808(7) .
Ru1 Se1 2.4808(7) 2_556
Se1 C1 1.953(7) .
Se1 C2 1.975(6) .
Se2 C6 1.955(8) .
Se2 C5 1.968(7) .
Se3 C8 1.958(7) .
Se3 C7 1.970(7) .
S1 O3 1.353(9) .
S1 O1 1.373(8) .
S1 O2 1.522(10) .
S1 C9 1.767(14) .
F1 C9 1.332(14) .
F2 C9 1.208(15) .
F3 C9 1.403(16) .
C2 C3 1.502(10) .
C3 C5 1.522(10) .
C3 C7 1.544(9) .
C3 C4 1.556(9) .
