#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312370.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_4312370
loop_
_publ_author_name
'Evgeny V. Dikarev'
'Renee Y. Becker'
'Eric Block'
'Zhixing Shan'
'R. Curtis Haltiwanger'
'Marina A. Petrukhina'
_publ_section_title
;
 The First Coordination Complexes of Selenones: A Structural Comparison
 with Complexes of Sulfones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7098
_journal_page_last               7105
_journal_paper_doi               10.1021/ic0302130
_journal_volume                  42
_journal_year                    2003
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         '[Rh2 (O2 C C F3)4 ((C H3)2 S O2)]'
_chemical_formula_structural     Rh2(O2CCF3)4(Me2SO2)
_chemical_formula_sum            'C10 H6 F12 O10 Rh2 S'
_chemical_formula_weight         752.03
_chemical_name_systematic
;
  Catena-(tetrakis(mu2-trifluoroacetateo-O,O')-(mu2-dimethyl sulfone-O,O')
  -di-rhodium(II,II))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                103.70(2)
_cell_angle_beta                 102.63(2)
_cell_angle_gamma                106.55(1)
_cell_formula_units_Z            2
_cell_length_a                   9.062(2)
_cell_length_b                   9.681(1)
_cell_length_c                   13.244(2)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.85
_cell_volume                     1029.7(4)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5575
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+7.9804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         0.1036
_reflns_number_observed          2503
_reflns_number_total             2602
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0302130_2.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(Me2SO2)]_(1a)'
_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^)+(0.0500P)^2^+7.9804P] 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^)+(0.0500P)^2^+7.9804P] 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        1029.7(3)
_cod_database_code               4312370
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh1 Rh 0.11721(6) 0.07208(5) 0.57766(4) 0.0189(2) Uani 1 d . .
O1 O 0.2464(5) -0.0189(5) 0.4916(4) 0.0242(11) Uani 1 d . .
O2 O 0.0689(6) -0.1082(5) 0.6334(4) 0.0279(11) Uani 1 d . .
O3 O -0.0248(6) 0.1544(5) 0.6547(4) 0.0304(12) Uani 1 d . .
O4 O 0.1518(6) 0.2458(5) 0.5143(4) 0.0289(11) Uani 1 d . .
O9 O 0.3412(6) 0.2126(5) 0.7255(4) 0.0266(11) Uani 1 d . .
S1 S 0.3911(2) 0.3345(2) 0.82639(12) 0.0159(4) Uani 1 d . .
C1 C 0.1721(8) -0.1118(7) 0.3990(5) 0.0195(15) Uani 1 d . .
C2 C -0.0513(9) -0.2235(8) 0.5763(6) 0.026(2) Uani 1 d . .
C3 C 0.2683(9) -0.1889(8) 0.3384(6) 0.028(2) Uani 1 d D 1
F1 F 0.2802(23) -0.1428(19) 0.2526(12) 0.025(3) Uiso 0.40 d PD 1
F2 F 0.4158(12) -0.1589(19) 0.4021(8) 0.022(2) Uiso 0.40 d PD 1
F3 F 0.1893(16) -0.3395(10) 0.3028(15) 0.024(3) Uiso 0.40 d PD 1
F1X F 0.2427(23) -0.1886(24) 0.2381(12) 0.042(7) Uiso 0.300(3) d PD 2
F2X F 0.4298(15) -0.1053(19) 0.3863(12) 0.038(5) Uiso 0.30 d PD 2
F3X F 0.2436(26) -0.3226(18) 0.3476(18) 0.054(6) Uiso 0.30 d PD 2
F1Y F 0.3355(25) -0.1202(20) 0.2804(16) 0.052(7) Uiso 0.300(3) d PD 3
F2Y F 0.3801(20) -0.2216(23) 0.4044(11) 0.039(5) Uiso 0.30 d PD 3
F3Y F 0.1686(18) -0.3326(15) 0.2653(15) 0.038(6) Uiso 0.30 d PD 3
C4 C -0.0826(10) -0.3578(9) 0.6205(6) 0.036(2) Uani 1 d D 4
F4 F 0.0536(12) -0.3665(13) 0.6766(10) 0.050(3) Uiso 0.50 d PD 4
F5 F -0.1671(14) -0.3386(13) 0.6901(9) 0.051(3) Uiso 0.50 d PD 4
F6 F -0.1667(17) -0.4902(13) 0.5441(9) 0.063(3) Uiso 0.50 d PD 4
F4X F 0.0372(12) -0.3351(13) 0.7100(9) 0.049(3) Uiso 0.500(4) d PD 5
F5X F -0.2170(13) -0.3861(13) 0.6469(10) 0.053(3) Uiso 0.50 d PD 5
F6X F -0.0960(15) -0.4867(11) 0.5460(7) 0.047(3) Uiso 0.50 d PD 5
C9 C 0.5817(9) 0.4581(8) 0.8421(6) 0.030(2) Uani 1 d . .
H9A H 0.6178(9) 0.5414(8) 0.9098(6) 0.046 Uiso 1 calc R .
H9B H 0.5769(9) 0.4979(8) 0.7812(6) 0.046 Uiso 1 calc R .
H9C H 0.6569(9) 0.4041(8) 0.8439(6) 0.046 Uiso 1 calc R .
C10 C 0.2619(8) 0.4391(7) 0.8211(6) 0.025(2) Uani 1 d . .
H10A H 0.2971(8) 0.5207(7) 0.8897(6) 0.037 Uiso 1 calc R .
H10B H 0.1523(8) 0.3727(7) 0.8088(6) 0.037 Uiso 1 calc R .
H10C H 0.2647(8) 0.4816(7) 0.7619(6) 0.037 Uiso 1 calc R .
Rh2 Rh 0.46232(6) 0.09576(5) 0.96959(4) 0.0159(2) Uani 1 d . .
O5 O 0.4416(6) -0.0260(5) 0.8157(4) 0.0234(10) Uani 1 d . .
O6 O 0.7005(6) 0.2078(5) 0.9927(4) 0.0245(11) Uani 1 d . .
O7 O 0.4890(6) 0.2074(5) 1.1272(4) 0.0236(10) Uani 1 d . .
O8 O 0.2292(5) -0.0265(5) 0.9507(4) 0.0264(11) Uani 1 d . .
O10 O 0.3975(6) 0.2919(5) 0.9246(4) 0.0279(11) Uani 1 d . .
C5 C 0.4711(8) -0.1448(7) 0.8030(5) 0.0204(15) Uani 1 d . .
C6 C 0.7983(8) 0.1464(7) 1.0247(5) 0.0210(15) Uani 1 d . .
C7 C 0.4643(10) -0.2272(8) 0.6871(6) 0.032(2) Uani 1 d D 6
F7 F 0.3396(12) -0.2209(12) 0.6117(7) 0.036(2) Uiso 0.50 d PD 6
F8 F 0.4540(13) -0.3708(9) 0.6694(7) 0.028(2) Uiso 0.50 d PD 6
F9 F 0.5981(13) -0.1652(13) 0.6631(11) 0.056(4) Uiso 0.50 d PD 6
F7X F 0.3994(13) -0.1767(11) 0.6147(7) 0.035(2) Uiso 0.500(4) d PD 7
F8X F 0.3860(14) -0.3779(10) 0.6612(8) 0.042(3) Uiso 0.50 d PD 7
F9X F 0.6206(12) -0.1938(14) 0.6868(10) 0.053(3) Uiso 0.50 d PD 7
C8 C 0.9732(10) 0.2268(9) 1.0317(7) 0.042(2) Uani 1 d D 8
F10 F 1.0195(11) 0.3795(9) 1.0958(8) 0.033(2) Uiso 0.50 d PD 8
F11 F 0.9898(15) 0.2318(16) 0.9382(9) 0.063(3) Uiso 0.50 d PD 8
F12 F 1.0775(16) 0.1770(15) 1.0789(11) 0.046(5) Uiso 0.50 d PD 8
F10X F 1.0104(15) 0.3711(12) 1.0457(11) 0.062(3) Uiso 0.500(4) d PD 9
F11X F 0.9920(12) 0.1655(13) 0.9318(7) 0.047(3) Uiso 0.50 d PD 9
F12X F 1.0768(18) 0.1993(17) 1.1045(11) 0.056(5) Uiso 0.50 d PD 9
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'
Rh Rh -1.1178 0.9187 '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
_geom_angle_publ_flag
O2 Rh1 O3 90.4(2) . . y
O2 Rh1 O4 176.4(2) . . y
O3 Rh1 O4 89.0(2) . . y
O2 Rh1 O1 89.4(2) . . y
O3 Rh1 O1 176.2(2) . . y
O4 Rh1 O1 90.9(2) . . y
O2 Rh1 O9 92.6(2) . . y
O3 Rh1 O9 91.1(2) . . y
O4 Rh1 O9 91.0(2) . . y
O1 Rh1 O9 92.7(2) . . y
O2 Rh1 Rh1 88.14(13) . 2_556 n
O3 Rh1 Rh1 88.66(13) . 2_556 n
O4 Rh1 Rh1 88.25(13) . 2_556 n
O1 Rh1 Rh1 87.52(13) . 2_556 n
O9 Rh1 Rh1 179.26(12) . 2_556 y
C1 O1 Rh1 117.9(4) . . n
C2 O2 Rh1 117.7(4) . . n
C1 O3 Rh1 116.6(4) 2_556 . n
C2 O4 Rh1 116.9(4) 2_556 . n
S1 O9 Rh1 139.9(3) . . y
O9 S1 O10 116.6(3) . . y
O9 S1 C9 108.1(3) . . n
O10 S1 C9 108.2(3) . . n
O9 S1 C10 110.5(3) . . n
O10 S1 C10 106.4(3) . . n
C9 S1 C10 106.7(3) . . n
O1 C1 O3 129.1(6) . 2_556 n
O1 C1 C3 117.5(6) . . n
O3 C1 C3 113.4(6) 2_556 . n
O2 C2 O4 129.0(6) . 2_556 n
O2 C2 C4 116.1(6) . . n
O4 C2 C4 114.9(6) 2_556 . n
F2 C3 F1 108.7(11) . . n
F2 C3 F3 108.8(11) . . n
F1 C3 F3 108.5(12) . . n
F2 C3 C1 112.0(7) . . n
F1 C3 C1 110.1(8) . . n
F3 C3 C1 108.6(7) . . n
F6 C4 F4 108.3(10) . . n
F6 C4 F5 107.1(10) . . n
F4 C4 F5 106.3(9) . . n
F6 C4 C2 113.5(8) . . n
F4 C4 C2 112.3(8) . . n
F5 C4 C2 108.9(7) . . n
O8 Rh2 O7 89.3(2) . . y
O8 Rh2 O5 90.9(2) . . y
O7 Rh2 O5 176.1(2) . . y
O8 Rh2 O6 176.1(2) . . y
O7 Rh2 O6 90.3(2) . . y
O5 Rh2 O6 89.2(2) . . y
O8 Rh2 O10 93.4(2) . . y
O7 Rh2 O10 87.2(2) . . y
O5 Rh2 O10 96.6(2) . . y
O6 Rh2 O10 90.5(2) . . y
O8 Rh2 Rh2 87.75(13) . 2_657 n
O7 Rh2 Rh2 88.64(12) . 2_657 n
O5 Rh2 Rh2 87.52(12) . 2_657 n
O6 Rh2 Rh2 88.36(12) . 2_657 n
O10 Rh2 Rh2 175.68(11) . 2_657 y
C5 O5 Rh2 118.1(4) . . n
C6 O6 Rh2 117.1(4) . . n
C5 O7 Rh2 116.4(4) 2_657 . n
C6 O8 Rh2 118.1(4) 2_657 . n
S1 O10 Rh2 130.3(3) . . n
O5 C5 O7 129.3(6) . 2_657 n
O5 C5 C7 116.2(5) . . n
O7 C5 C7 114.4(5) 2_657 . n
O8 C6 O6 128.6(6) 2_657 . n
O8 C6 C8 115.9(6) 2_657 . n
O6 C6 C8 115.5(6) . . n
F8 C7 F9 102.8(9) . . n
F8 C7 F7 109.2(8) . . n
F9 C7 F7 106.4(9) . . n
F8 C7 C5 114.5(6) . . n
F9 C7 C5 112.5(8) . . n
F7 C7 C5 110.8(7) . . n
F12 C8 F11 109.7(11) . . n
F12 C8 F10 105.4(10) . . n
F11 C8 F10 105.2(9) . . n
F12 C8 C6 115.6(9) . . n
F11 C8 C6 112.7(8) . . n
F10 C8 C6 107.5(7) . . n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O2 2.025(5) . y
Rh1 O3 2.027(5) . y
Rh1 O4 2.029(5) . y
Rh1 O1 2.034(5) . y
Rh1 O9 2.287(4) . y
Rh1 Rh1 2.3941(12) 2_556 y
O1 C1 1.240(8) . n
O2 C2 1.245(9) . n
O3 C1 1.261(8) 2_556 n
O4 C2 1.266(8) 2_556 n
O9 S1 1.438(5) . y
S1 O10 1.449(5) . y
S1 C9 1.733(7) . y
S1 C10 1.754(6) . y
C1 O3 1.261(8) 2_556 n
C1 C3 1.535(10) . n
C2 O4 1.266(8) 2_556 n
C2 C4 1.529(10) . n
C3 F2 1.323(11) . n
C3 F1 1.330(12) . n
C3 F3 1.339(11) . n
C4 F6 1.319(13) . n
C4 F4 1.330(12) . n
C4 F5 1.334(12) . n
Rh2 O8 2.033(5) . y
Rh2 O7 2.036(4) . y
Rh2 O5 2.036(4) . y
Rh2 O6 2.037(5) . y
Rh2 O10 2.307(4) . y
Rh2 Rh2 2.3960(9) 2_657 y
O5 C5 1.236(8) . n
O6 C6 1.255(8) . n
O7 C5 1.264(8) 2_657 n
O8 C6 1.250(8) 2_657 n
C5 O7 1.264(8) 2_657 n
C5 C7 1.532(10) . n
C6 O8 1.250(8) 2_657 n
C6 C8 1.524(11) . n
C7 F8 1.326(10) . n
C7 F9 1.332(13) . n
C7 F7 1.361(11) . n
C8 F12 1.289(13) . n
C8 F11 1.290(13) . n
C8 F10 1.406(12) . n
