#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:15:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010205.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_7010205
loop_
_publ_author_name
'Cotton, F. Albert'
'Dikarev, Evgeny V.'
'Petrukhina, Marina A.'
_publ_section_title
;
 cis-Di(μ-trifluoroacetate)dirhodium tetracarbonyl: structure and
 chemistry †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4241
_journal_paper_doi               10.1039/b006894m
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'Rh2 (O2 C C F3)2 (C O)4'
_chemical_formula_structural     '[Rh2(\m-O2CCF3)2(CO)4] '
_chemical_formula_sum            'C8 F6 O8 Rh2'
_chemical_formula_weight         543.90
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Catena-(bis(μ-trifluoroacetato-O,O')-tetracalbonyl-di-rhodium(I))
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.90(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.137(2)
_cell_length_b                   11.866(2)
_cell_length_c                   8.4282(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     3091.4(7)
_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      273(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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7228
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_obs          0.0436
_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)+(0.0581P)²+20.9785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1227
_refine_ls_wR_factor_obs         0.1139
_reflns_number_observed          1786
_reflns_number_total             2122
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006894m.txt
_cod_data_source_block           '[Rh2(O2CCF3)2(CO)4]_(2)'
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+20.9785P] 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^)+(0.0581P)^2^+20.9785P] 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        3091.4(6)
_cod_database_code               7010205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.13351(2) 0.12575(5) 0.52589(6) 0.0500(3) Uani 1 d . .
Rh2 Rh 0.13310(2) 0.37386(5) 0.63763(7) 0.0549(3) Uani 1 d . .
O1 O 0.0762(2) 0.0949(5) 0.6218(7) 0.0678(14) Uani 1 d . .
O2 O 0.1628(2) 0.0935(5) 0.7574(6) 0.0648(14) Uani 1 d . .
O3 O 0.2178(2) 0.1599(7) 0.4045(8) 0.094(2) Uani 1 d . .
O4 O 0.0881(2) 0.1824(7) 0.2053(8) 0.106(2) Uani 1 d . .
O5 O 0.1706(2) 0.4060(5) 0.4529(7) 0.072(2) Uani 1 d . .
O6 O 0.0797(2) 0.4063(5) 0.4684(7) 0.073(2) Uani 1 d . .
O7 O 0.0789(3) 0.3211(7) 0.8925(9) 0.117(3) Uani 1 d . .
O8 O 0.2108(2) 0.3233(7) 0.8631(9) 0.105(2) Uani 1 d . .
C1 C 0.0623(3) 0.0000 0.6523(12) 0.061(3) Uani 1 d S .
C2 C 0.1684(3) 0.0000 0.8191(11) 0.052(3) Uani 1 d S .
C3 C 0.0235(5) 0.0000 0.7548(22) 0.102(5) Uani 1 d SD 1
F1 F -0.0136(9) 0.0000 0.6638(36) 0.089(10) Uiso 0.30 d SPD 1
F2 F 0.0218(8) 0.0945(20) 0.8429(29) 0.105(6) Uiso 0.30 d PD 1
F1X F 0.0040(7) 0.1074(17) 0.7421(29) 0.107(6) Uiso 0.350(9) d P 2
F2X F 0.0364(4) -0.0340(10) 0.8940(15) 0.069(4) Uiso 0.35 d P 2
F3X F -0.0070(6) -0.0589(21) 0.6771(26) 0.097(5) Uiso 0.35 d P 2
C4 C 0.1837(4) 0.0000 1.0001(15) 0.081(4) Uani 1 d SD 3
F4 F 0.2166(12) 0.0000 1.0591(56) 0.083(16) Uiso 0.20 d SPD 3
F5 F 0.1684(8) 0.0799(22) 1.0757(23) 0.049(5) Uiso 0.20 d PD 3
F4X F 0.1621(11) 0.0000 1.0937(36) 0.046(8) Uiso 0.200(12) d SPD 4
F5X F 0.2058(8) 0.0888(20) 1.0429(23) 0.052(5) Uiso 0.20 d PD 4
F4Y F 0.2251(5) 0.0361(14) 1.0243(19) 0.061(5) Uiso 0.300(6) d P 5
F5Y F 0.1848(7) -0.1234(15) 1.0572(19) 0.064(4) Uiso 0.30 d P 5
F6Y F 0.1482(6) 0.0382(15) 1.0715(22) 0.078(6) Uiso 0.30 d P 5
C5 C 0.1854(3) 0.1491(7) 0.4485(9) 0.063(2) Uani 1 d . .
C6 C 0.1052(3) 0.1597(8) 0.3258(10) 0.066(2) Uani 1 d . .
C7 C 0.1784(4) 0.5000 0.4023(13) 0.060(3) Uani 1 d S .
C8 C 0.0670(3) 0.5000 0.4215(12) 0.058(3) Uani 1 d S .
C9 C 0.2036(5) 0.5000 0.2522(16) 0.076(3) Uani 1 d S 6
F7 F 0.1738(6) 0.5000 0.1229(21) 0.083(5) Uiso 0.50 d SP 6
F8 F 0.2268(5) 0.4066(12) 0.2422(16) 0.095(3) Uiso 0.50 d P 6
F7X F 0.2026(9) 0.6126(20) 0.1927(30) 0.087(6) Uiso 0.250(7) d P 7
F8X F 0.2408(6) 0.4610(14) 0.2829(20) 0.062(5) Uiso 0.25 d P 7
F9X F 0.1839(8) 0.4453(25) 0.1417(31) 0.087(6) Uiso 0.25 d P 7
C10 C 0.0298(5) 0.5000 0.2840(20) 0.095(4) Uani 1 d SD 8
F10 F 0.0377(11) 0.5000 0.1535(37) 0.085(11) Uiso 0.30 d SPD 8
F11 F 0.0054(8) 0.4120(23) 0.2928(30) 0.093(7) Uiso 0.30 d PD 8
F10X F -0.0066(10) 0.5000 0.3071(43) 0.089(10) Uiso 0.30(2) d SPD 9
F11X F 0.0301(7) 0.4118(19) 0.1840(25) 0.090(6) Uiso 0.30 d PD 9
F10Y F 0.0175(11) 0.6269(27) 0.2490(42) 0.084(9) Uiso 0.200(9) d P 10
F11Y F -0.0041(10) 0.4507(29) 0.3443(38) 0.073(9) Uiso 0.20 d P 10
F12Y F 0.0498(8) 0.4598(22) 0.1545(28) 0.056(7) Uiso 0.20 d P 10
C11 C 0.0994(3) 0.3400(8) 0.7959(11) 0.075(2) Uani 1 d . .
C12 C 0.1811(3) 0.3422(7) 0.7780(11) 0.072(2) Uani 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'
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'
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
C5 Rh1 C6 89.2(4) . . y
C5 Rh1 O1 177.4(3) . . y
C6 Rh1 O1 93.2(3) . . y
C5 Rh1 O2 93.2(3) . . y
C6 Rh1 O2 176.6(3) . . y
O1 Rh1 O2 84.5(2) . . y
C5 Rh1 Rh1 98.7(3) . 6 y
C6 Rh1 Rh1 102.6(3) . 6 y
O1 Rh1 Rh1 79.9(2) . 6 y
O2 Rh1 Rh1 79.4(2) . 6 y
C5 Rh1 Rh2 90.0(2) . . y
C6 Rh1 Rh2 93.0(3) . . y
O1 Rh1 Rh2 90.8(2) . . y
O2 Rh1 Rh2 84.7(2) . . y
Rh1 Rh1 Rh2 162.232(14) 6 . y
C12 Rh2 C11 88.8(4) . . y
C12 Rh2 O5 91.9(3) . . y
C11 Rh2 O5 177.6(3) . . y
C12 Rh2 O6 177.2(3) . . y
C11 Rh2 O6 93.3(3) . . y
O5 Rh2 O6 85.8(2) . . y
C12 Rh2 Rh2 101.8(3) . 6_565 n
C11 Rh2 Rh2 102.6(3) . 6_565 n
O5 Rh2 Rh2 79.5(2) . 6_565 n
O6 Rh2 Rh2 79.4(2) . 6_565 n
C12 Rh2 Rh1 88.2(3) . . n
C11 Rh2 Rh1 92.1(3) . . n
O5 Rh2 Rh1 85.6(2) . . n
O6 Rh2 Rh1 90.0(2) . . n
Rh2 Rh2 Rh1 162.231(14) 6_565 . y
C1 O1 Rh1 125.1(6) . . n
C2 O2 Rh1 125.8(5) . . n
C7 O5 Rh2 125.2(6) . . n
C8 O6 Rh2 125.8(6) . . n
O1 C1 O1 129.7(10) . 6 n
O1 C1 C3 115.1(5) . . n
O2 C2 O2 129.1(9) 6 . n
O2 C2 C4 115.5(5) . . n
F1 C3 F2 103.4(16) . . n
F2 C3 F2 112.4(27) 6 . n
F1 C3 C1 111.2(19) . . n
F2 C3 C1 112.8(12) . . n
F2X C3 F3X 115.5(15) . . n
F2X C3 F1X 116.4(18) . . n
F3X C3 F1X 99.5(21) . . n
F2X C3 C1 109.6(12) . . n
F3X C3 C1 106.9(15) . . n
F1X C3 C1 108.2(12) . . n
F4 C4 F5 99.3(20) . . n
F5 C4 F5 96.8(27) . 6 n
F4 C4 C2 128.1(29) . . n
F5 C4 C2 114.0(11) . . n
F4X C4 F5X 98.7(15) . . n
F4X C4 C2 124.6(21) . . n
F5X C4 C2 111.6(11) . . n
F4Y C4 F6Y 128.4(12) . . n
F4Y C4 F5Y 105.6(15) . . n
F6Y C4 F5Y 99.4(14) . . n
F4Y C4 C2 109.0(11) . . n
F6Y C4 C2 105.1(12) . . n
F5Y C4 C2 107.5(7) . . n
O3 C5 Rh1 177.3(8) . . n
O4 C6 Rh1 178.6(9) . . n
O5 C7 O5 130.4(10) . 6_565 n
O5 C7 C9 114.8(5) . . n
O6 C8 O6 129.4(10) 6_565 . n
O6 C8 C10 115.3(5) . . n
F8 C9 F8 112.7(18) . 6_565 n
F8 C9 F7 106.0(10) . . n
F8 C9 C7 112.3(8) . . n
F7 C9 C7 106.9(12) . . n
F9X C9 F8X 109.0(16) . . n
F9X C9 F7X 103.8(24) . . n
F8X C9 F7X 113.6(18) . . n
F9X C9 C7 110.9(15) . . n
F8X C9 C7 112.1(12) . . n
F7X C9 C7 107.0(11) . . n
F10 C10 F11 104.3(18) . . n
F11 C10 F11 107.0(30) . 6_565 n
F10 C10 C8 119.4(23) . . n
F11 C10 C8 110.5(13) . . n
F10X C10 F11X 100.6(16) . . n
F10X C10 C8 122.0(23) . . n
F11X C10 C8 114.3(11) . . n
F11Y C10 F12Y 125.6(18) . . n
F11Y C10 C8 105.5(16) . . n
F12Y C10 C8 102.8(14) . . n
F11Y C10 F10Y 107.5(24) . . n
F12Y C10 F10Y 107.4(23) . . n
C8 C10Y F10Y 106.6(12) . . n
O7 C11 Rh2 178.9(9) . . n
O8 C12 Rh2 179.3(9) . . 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 C5 1.835(9) . y
Rh1 C6 1.851(9) . y
Rh1 O1 2.079(5) . y
Rh1 O2 2.088(5) . y
Rh1 Rh1 2.9844(12) 6 n
Rh1 Rh2 3.0915(9) . y
Rh2 C12 1.830(11) . y
Rh2 C11 1.839(9) . y
Rh2 O5 2.090(6) . y
Rh2 O6 2.091(6) . y
Rh2 Rh2 2.9936(12) 6_565 y
O1 C1 1.244(7) . n
O2 C2 1.228(7) . n
O3 C5 1.122(10) . y
O4 C6 1.121(9) . y
O5 C7 1.228(7) . n
O6 C8 1.230(7) . n
O7 C11 1.116(10) . y
O8 C12 1.123(10) . y
C1 O1 1.244(7) 6 n
C1 C3 1.57(2) . n
C2 O2 1.228(7) 6 n
C2 C4 1.54(2) . n
C3 F1 1.31(3) . n
C3 F2 1.35(2) 6 n
C3 F2 1.35(2) . n
C3 F2X 1.26(2) . n
C3 F3X 1.29(2) . n
C3 F1X 1.41(2) . n
C4 F4 1.08(3) . n
C4 F5 1.27(2) . n
C4 F5 1.27(2) 6 n
C4 F4X 1.10(3) . n
C4 F5X 1.28(2) . n
C4 F4Y 1.35(2) . n
C4 F6Y 1.40(2) . n
C4 F5Y 1.54(2) . n
C7 O5 1.228(7) 6_565 n
C7 C9 1.57(2) . n
C8 O6 1.230(7) 6_565 n
C8 C10 1.54(2) . n
C9 F8 1.331(15) . n
C9 F8 1.331(15) 6_565 n
C9 F7 1.34(2) . n
C9 F9X 1.24(2) . n
C9 F8X 1.25(2) . n
C9 F7X 1.43(2) . n
C10 F10 1.16(3) . n
C10 F11 1.30(2) . n
C10 F11 1.30(2) 6_565 n
C10 F10X 1.17(3) . n
C10 F11X 1.34(2) . n
C10 F11Y 1.36(4) . n
C10 F12Y 1.40(3) . n
C10 F10Y 1.57(3) . n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Rh1 Rh1 O1 0.0 . . 6 6 n
O2 Rh1 Rh1 O2 0.0 . . 6 6 n
C5 Rh1 Rh1 C5 0.0 . . 6 6 n
C6 Rh1 Rh1 C6 0.0 . . 6 6 n
O5 Rh2 Rh2 O5 0.0 . . 1_545 1_545 n
O6 Rh2 Rh2 O6 0.0 . . 1_545 1_545 n
C11 Rh2 Rh2 C11 0.0 . . 1_545 1_545 n
C12 Rh2 Rh2 C12 0.0 . . 1_545 1_545 n
O1 Rh1 Rh2 C11 23.9(3) . . . . y
O2 Rh1 Rh2 C12 28.3(3) . . . . y
C5 Rh1 Rh2 O5 27.2(3) . . . . y
C6 Rh1 Rh2 O6 23.8(3) . . . . y
