#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312371.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_4312371
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_moiety         '[Rh2 (O2 C C F3)4 ((C6 H5)2 S O2)]'
_chemical_formula_structural     Rh2(O2CCF3)4(Ph2SO2)
_chemical_formula_sum            'C20 H10 F12 O10 Rh2 S'
_chemical_formula_weight         876.16
_chemical_melting_point          ?
_chemical_name_systematic
;
  Catena-(tetrakis(mu2-trifluoroacetato-O,O')-(mu2-diphenyl 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-97
_cell_angle_alpha                96.876(7)
_cell_angle_beta                 112.277(8)
_cell_angle_gamma                110.450(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1098(9)
_cell_length_b                   11.9417(9)
_cell_length_c                   12.9680(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      7.0
_cell_volume                     1427.2(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  '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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8703
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+8.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4209
_reflns_number_total             4663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0302130_3.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(Ph2SO2)]_(2a)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

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_database_code               4312371
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.62200(4) 0.56127(4) 0.02006(4) 0.01880(16) Uani 1 1 d . . .
Rh2 Rh 0.98287(5) 0.93759(4) 0.41176(4) 0.02525(17) Uani 1 1 d . . .
S1 S 0.97497(14) 0.76127(13) 0.15275(12) 0.0210(3) Uani 1 1 d . . .
O1 O 0.6827(4) 0.5542(4) 0.1878(4) 0.0278(9) Uani 1 1 d . A .
O2 O 0.6385(4) 0.3991(4) -0.0213(4) 0.0283(9) Uani 1 1 d . B .
O3 O 0.5498(4) 0.5622(4) -0.1487(3) 0.0292(9) Uani 1 1 d . . .
O4 O 0.5921(4) 0.7160(4) 0.0589(4) 0.0269(9) Uani 1 1 d . . .
O5 O 0.7708(5) 0.8427(5) 0.3722(4) 0.0346(10) Uani 1 1 d . C .
O6 O 0.9347(5) 1.0630(4) 0.3311(4) 0.0347(10) Uani 1 1 d . D .
O7 O 1.1960(5) 1.0383(5) 0.4605(4) 0.0372(11) Uani 1 1 d . . .
O8 O 1.0338(5) 0.8196(4) 0.5021(4) 0.0368(10) Uani 1 1 d . . .
O9 O 0.8491(4) 0.6826(4) 0.0445(4) 0.0278(9) Uani 1 1 d . . .
O10 O 0.9513(4) 0.8187(4) 0.2431(4) 0.0290(9) Uani 1 1 d . . .
C1 C 0.5838(6) 0.4942(6) 0.2122(5) 0.0273(13) Uani 1 1 d . . .
C3 C 0.5284(6) 0.2987(5) -0.0503(5) 0.0248(12) Uani 1 1 d . . .
C5 C 0.7336(7) 0.8780(6) 0.4445(6) 0.0356(15) Uani 1 1 d . . .
C7 C 0.9355(7) 1.1541(7) 0.3920(6) 0.0356(15) Uani 1 1 d . . .
C9 C 1.0879(6) 0.8785(5) 0.1183(5) 0.0254(12) Uani 1 1 d . . .
C10 C 1.2044(8) 0.9790(7) 0.2087(7) 0.0469(18) Uani 1 1 d . . .
H10 H 1.2255 0.9817 0.2866 0.056 Uiso 1 1 calc R . .
C11 C 1.2886(10) 1.0749(8) 0.1821(9) 0.064(3) Uani 1 1 d . . .
H11 H 1.3664 1.1449 0.2425 0.076 Uiso 1 1 calc R . .
C12 C 1.2604(9) 1.0694(8) 0.0690(9) 0.055(2) Uani 1 1 d . . .
H12 H 1.3194 1.1351 0.0521 0.066 Uiso 1 1 calc R . .
C13 C 1.1469(9) 0.9690(8) -0.0195(7) 0.048(2) Uani 1 1 d . . .
H13 H 1.1286 0.9662 -0.0969 0.057 Uiso 1 1 calc R . .
C14 C 1.0584(7) 0.8712(7) 0.0032(6) 0.0336(14) Uani 1 1 d . . .
H14 H 0.9804 0.8018 -0.0577 0.040 Uiso 1 1 calc R . .
C15 C 1.0654(6) 0.6706(5) 0.2078(5) 0.0247(12) Uani 1 1 d . . .
C16 C 1.1073(7) 0.6114(6) 0.1396(6) 0.0324(14) Uani 1 1 d . . .
H16 H 1.0900 0.6209 0.0651 0.039 Uiso 1 1 calc R . .
C17 C 1.1753(7) 0.5376(7) 0.1818(7) 0.0384(16) Uani 1 1 d . . .
H17 H 1.2032 0.4958 0.1354 0.046 Uiso 1 1 calc R . .
C18 C 1.2019(8) 0.5253(8) 0.2905(7) 0.0481(18) Uani 1 1 d . . .
H18 H 1.2498 0.4764 0.3195 0.058 Uiso 1 1 calc R . .
C19 C 1.1592(11) 0.5838(9) 0.3573(8) 0.062(2) Uani 1 1 d . . .
H19 H 1.1758 0.5731 0.4313 0.074 Uiso 1 1 calc R . .
C20 C 1.0914(10) 0.6591(8) 0.3172(6) 0.0481(19) Uani 1 1 d . . .
H20 H 1.0641 0.7011 0.3639 0.058 Uiso 1 1 calc R . .
C2 C 0.6344(7) 0.4818(7) 0.3354(6) 0.0389(16) Uani 1 1 d D A 1
F1 F 0.6310(13) 0.3673(8) 0.3315(8) 0.0397(19) Uiso 0.50 1 d PD A 1
F2 F 0.7637(10) 0.5669(10) 0.4105(8) 0.046(2) Uiso 0.50 1 d PD A 1
F3 F 0.5414(11) 0.4881(13) 0.3792(9) 0.048(2) Uiso 0.50 1 d PD A 1
F1X F 0.699(3) 0.409(2) 0.349(2) 0.064(6) Uiso 0.25 1 d PD A 2
F2X F 0.7210(17) 0.5935(11) 0.4169(12) 0.034(4) Uiso 0.25 1 d PD A 2
F3X F 0.5210(14) 0.4308(18) 0.3600(14) 0.036(4) Uiso 0.25 1 d PD A 2
F1Y F 0.583(2) 0.3735(13) 0.3476(16) 0.050(5) Uiso 0.25 1 d PD A 3
F2Y F 0.7816(12) 0.5217(16) 0.3909(13) 0.031(3) Uiso 0.25 1 d PD A 3
F3Y F 0.611(3) 0.561(2) 0.4015(18) 0.069(6) Uiso 0.25 1 d PD A 3
C4 C 0.5473(7) 0.1792(7) -0.0722(6) 0.0381(16) Uani 1 1 d D B 1
F4 F 0.5740(15) 0.1446(10) 0.0267(8) 0.038(2) Uiso 0.50 1 d PD B 1
F5 F 0.4254(9) 0.0847(9) -0.1568(10) 0.037(2) Uiso 0.50 1 d PD B 1
F6 F 0.6540(11) 0.1936(9) -0.0999(12) 0.032(2) Uiso 0.50 1 d PD B 1
F4X F 0.626(2) 0.159(2) 0.0239(14) 0.056(6) Uiso 0.25 1 d PD B 2
F5X F 0.4233(16) 0.0752(15) -0.119(2) 0.052(6) Uiso 0.25 1 d PD B 2
F6X F 0.612(2) 0.1784(19) -0.1423(18) 0.048(6) Uiso 0.25 1 d PD B 2
F4Y F 0.517(3) 0.108(2) -0.006(2) 0.075(8) Uiso 0.25 1 d PD B 3
F5Y F 0.451(2) 0.106(2) -0.1821(14) 0.061(7) Uiso 0.25 1 d PD B 3
F6Y F 0.6805(15) 0.1997(17) -0.0507(19) 0.046(5) Uiso 0.25 1 d PD B 3
C6 C 0.5731(9) 0.8043(10) 0.4109(7) 0.062(2) Uani 1 1 d D C 1
F7 F 0.5099(11) 0.8885(9) 0.3838(10) 0.054(2) Uiso 0.50 1 d PD C 1
F8 F 0.5441(12) 0.7788(12) 0.4935(9) 0.064(3) Uiso 0.50 1 d PD C 1
F9 F 0.5100(11) 0.7011(10) 0.3213(8) 0.052(3) Uiso 0.50 1 d PD C 1
F7X F 0.5095(15) 0.8727(13) 0.4277(13) 0.085(4) Uiso 0.50 1 d PD C 2
F8X F 0.5678(11) 0.7381(10) 0.4928(8) 0.052(2) Uiso 0.50 1 d PD C 2
F9X F 0.4955(11) 0.7333(10) 0.3042(8) 0.050(3) Uiso 0.50 1 d PD C 2
C8 C 0.8865(10) 1.2405(8) 0.3286(7) 0.055(2) Uani 1 1 d D D 1
F10 F 0.7361(10) 1.1914(10) 0.2894(10) 0.058(3) Uiso 0.50 1 d PD D 1
F11 F 0.8929(13) 1.2409(10) 0.2306(8) 0.058(3) Uiso 0.50 1 d PD D 1
F12 F 0.9499(13) 1.3549(9) 0.3956(9) 0.054(3) Uiso 0.50 1 d PD D 1
F10X F 0.7560(13) 1.1867(13) 0.2475(12) 0.091(4) Uiso 0.50 1 d PD D 2
F11X F 0.9656(13) 1.2741(11) 0.2654(10) 0.065(3) Uiso 0.50 1 d PD D 2
F12X F 0.9086(13) 1.3433(9) 0.3975(8) 0.048(3) Uiso 0.50 1 d PD D 2
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
O4 Rh1 O3 89.11(18) . . y
O4 Rh1 O2 176.29(15) . . y
O3 Rh1 O2 90.75(17) . . y
O4 Rh1 O1 90.86(17) . . y
O3 Rh1 O1 176.71(15) . . y
O2 Rh1 O1 89.06(17) . . y
O4 Rh1 O9 90.73(16) . . y
O3 Rh1 O9 86.77(15) . . y
O2 Rh1 O9 92.96(16) . . y
O1 Rh1 O9 96.52(15) . . y
O4 Rh1 Rh1 88.00(11) . 2_665 n
O3 Rh1 Rh1 88.74(12) . 2_665 n
O2 Rh1 Rh1 88.29(12) . 2_665 n
O1 Rh1 Rh1 87.97(11) . 2_665 n
O9 Rh1 Rh1 175.36(10) . 2_665 n
O8 Rh2 O6 176.27(17) . . y
O8 Rh2 O7 89.1(2) . . y
O6 Rh2 O7 90.5(2) . . y
O8 Rh2 O5 90.6(2) . . y
O6 Rh2 O5 89.55(19) . . y
O7 Rh2 O5 176.50(17) . . y
O8 Rh2 O10 92.46(16) . . y
O6 Rh2 O10 91.26(16) . . y
O7 Rh2 O10 91.60(16) . . y
O5 Rh2 O10 91.91(16) . . y
O8 Rh2 Rh2 87.54(12) . 2_776 n
O6 Rh2 Rh2 88.74(12) . 2_776 n
O7 Rh2 Rh2 88.13(13) . 2_776 n
O5 Rh2 Rh2 88.37(13) . 2_776 n
O10 Rh2 Rh2 179.72(11) . 2_776 n
O10 S1 O9 116.9(2) . . y
O10 S1 C9 109.1(3) . . y
O9 S1 C9 106.8(3) . . y
O10 S1 C15 108.2(3) . . y
O9 S1 C15 107.8(3) . . y
C9 S1 C15 107.7(3) . . y
C1 O1 Rh1 116.8(4) . . n
C3 O2 Rh1 116.8(4) . . n
C1 O3 Rh1 116.7(4) 2_665 . n
C3 O4 Rh1 118.0(4) 2_665 . n
C5 O5 Rh2 115.9(4) . . n
C7 O6 Rh2 116.8(4) . . n
C5 O7 Rh2 116.4(4) 2_776 . n
C7 O8 Rh2 118.3(4) 2_776 . n
S1 O9 Rh1 127.2(2) . . y
S1 O10 Rh2 163.9(3) . . y
O3 C1 O1 129.8(5) 2_665 . n
O3 C1 C2 114.9(5) 2_665 . n
O1 C1 C2 115.2(5) . . n
O4 C3 O2 128.9(6) 2_665 . n
O4 C3 C4 115.4(5) 2_665 . n
O2 C3 C4 115.6(5) . . n
O5 C5 O7 131.2(6) . 2_776 n
O5 C5 C6 114.0(6) . . n
O7 C5 C6 114.8(6) 2_776 . n
O8 C7 O6 128.5(6) 2_776 . n
O8 C7 C8 115.0(6) 2_776 . n
O6 C7 C8 116.4(6) . . n
C10 C9 C14 121.3(6) . . n
C10 C9 S1 118.3(5) . . n
C14 C9 S1 120.4(5) . . n
C11 C10 C9 118.7(8) . . n
C12 C11 C10 120.7(8) . . n
C13 C12 C11 120.3(7) . . n
C12 C13 C14 120.9(7) . . n
C13 C14 C9 118.1(7) . . n
C20 C15 C16 121.2(6) . . n
C20 C15 S1 119.5(5) . . n
C16 C15 S1 119.3(5) . . n
C15 C16 C17 119.3(6) . . n
C18 C17 C16 120.2(6) . . n
C17 C18 C19 120.2(7) . . n
C18 C19 C20 120.8(7) . . n
C15 C20 C19 118.3(7) . . n
F2 C2 F1 109.3(8) . . n
F2 C2 F3 107.1(9) . . n
F1 C2 F3 105.8(8) . . n
F2 C2 C1 114.6(6) . . n
F1 C2 C1 108.7(7) . . n
F3 C2 C1 110.9(6) . . n
F6 C4 F5 108.7(9) . . n
F6 C4 F4 109.8(9) . . n
F5 C4 F4 106.5(9) . . n
F6 C4 C3 112.9(6) . . n
F5 C4 C3 111.7(6) . . n
F4 C4 C3 107.0(7) . . n
F8 C6 F9 110.5(10) . . n
F8 C6 F7 100.2(9) . . n
F9 C6 F7 111.8(9) . . n
F8 C6 C5 115.9(8) . . n
F9 C6 C5 112.0(8) . . n
F7 C6 C5 105.8(8) . . n
F11 C8 F12 109.3(9) . . n
F11 C8 F10 100.6(9) . . n
F12 C8 F10 110.7(9) . . n
F11 C8 C7 117.3(8) . . n
F12 C8 C7 112.2(8) . . n
F10 C8 C7 106.1(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 O4 2.027(4) . y
Rh1 O3 2.029(4) . y
Rh1 O2 2.037(4) . y
Rh1 O1 2.041(4) . y
Rh1 O9 2.301(4) . y
Rh1 Rh1 2.3953(8) 2_665 y
Rh2 O8 2.032(5) . y
Rh2 O6 2.033(4) . y
Rh2 O7 2.036(5) . y
Rh2 O5 2.044(5) . y
Rh2 O10 2.290(4) . y
Rh2 Rh2 2.3940(9) 2_776 y
S1 O10 1.443(4) . y
S1 O9 1.444(4) . y
S1 C9 1.755(6) . y
S1 C15 1.758(6) . y
O1 C1 1.261(7) . n
O2 C3 1.262(7) . n
O3 C1 1.256(7) 2_665 n
O4 C3 1.247(7) 2_665 n
O5 C5 1.244(8) . n
O6 C7 1.259(8) . n
O7 C5 1.247(8) 2_776 n
O8 C7 1.252(8) 2_776 n
C1 O3 1.256(7) 2_665 n
C1 C2 1.524(8) . n
C3 O4 1.247(7) 2_665 n
C3 C4 1.523(9) . n
C5 O7 1.247(8) 2_776 n
C5 C6 1.538(11) . n
C7 O8 1.252(8) 2_776 n
C7 C8 1.514(10) . n
C9 C10 1.384(10) . n
C9 C14 1.385(9) . n
C10 C11 1.377(10) . n
C11 C12 1.367(13) . n
C12 C13 1.364(13) . n
C13 C14 1.385(10) . n
C15 C20 1.371(9) . n
C15 C16 1.376(8) . n
C16 C17 1.383(9) . n
C17 C18 1.364(11) . n
C18 C19 1.364(12) . n
C19 C20 1.391(11) . n
C2 F2 1.314(10) . n
C2 F1 1.348(10) . n
C2 F3 1.373(10) . n
C4 F6 1.326(9) . n
C4 F5 1.349(10) . n
C4 F4 1.352(10) . n
C6 F8 1.271(12) . n
C6 F9 1.340(12) . n
C6 F7 1.421(13) . n
C8 F11 1.301(12) . n
C8 F12 1.303(12) . n
C8 F10 1.412(13) . n
