#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178928 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/57/4115792.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_4115792
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Marina A. Petrukhina'
_publ_section_title
;
 Using Structures Formed by Dirhodium Tetra(trifluoroacetate) with
 Polycyclic Aromatic Hydrocarbons to Prospect for Maximum π-Electron
 Density: Hückel Calculations Get It Right
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11655
_journal_page_last               11663
_journal_paper_doi               10.1021/ja016801z
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Rh2 (O2 C C F3)4 (C14 H10)'
_chemical_formula_structural
;
 [Rh2(O2CCF3)4(\m-\h2(1,2):\h2(5,6)-C14H10)]
;
_chemical_formula_sum            'C22 H10 F12 O8 Rh2'
_chemical_formula_weight         836.12
_chemical_name_systematic
; 
 Catena-poly{[tetrakis(μ-trifluoroacetato-\kO,kO')
 dirhodium(II,II)](μ-η2(1,2):η2(5,6)-anthracene)}
;
_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                114.681(7)
_cell_angle_beta                 99.736(7)
_cell_angle_gamma                98.147(7)
_cell_formula_units_Z            1
_cell_length_a                   8.480(2)
_cell_length_b                   8.6371(7)
_cell_length_c                   10.252(1)
_cell_measurement_reflns_used    145
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     653.29(18)
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4433
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_obs          0.0458
_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)+(0.0729P)²+3.6772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1287
_refine_ls_wR_factor_obs         0.1253
_reflns_number_observed          2075
_reflns_number_total             2182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja016801z_s1_04.cif
_cod_data_source_block           '[Rh2(O2CCF3)4(C14H10)]_(3b)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+3.6772P] 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^)+(0.0729P)^2^+3.6772P] 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        653.3(2)
_cod_database_code               4115792
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 0.40703(4) 0.05029(5) 0.57836(4) 0.0135(2) Uani 1 d . .
O1 O 0.5305(5) 0.2972(5) 0.6338(5) 0.0217(9) Uani 1 d . .
O2 O 0.5748(5) 0.0476(5) 0.7434(4) 0.0208(8) Uani 1 d . .
O3 O 0.2957(5) -0.2047(5) 0.5121(5) 0.0219(9) Uani 1 d . .
O4 O 0.2484(5) 0.0402(5) 0.3993(4) 0.0192(8) Uani 1 d . .
C1 C 0.6491(6) 0.3182(7) 0.5806(6) 0.0186(11) Uani 1 d . .
C2 C 0.7062(7) 0.0075(7) 0.7192(6) 0.0177(11) Uani 1 d . .
C3 C 0.7417(8) 0.5082(8) 0.6419(7) 0.0285(13) Uani 1 d D 1
F1 F 0.6445(10) 0.6043(11) 0.6170(12) 0.035(2) Uiso 0.50 d PD 1
F2 F 0.8718(10) 0.5271(10) 0.5857(9) 0.029(2) Uiso 0.50 d PD 1
F3 F 0.8055(12) 0.5747(12) 0.7908(9) 0.033(2) Uiso 0.50 d PD 1
F1X F 0.6393(10) 0.6189(11) 0.6676(12) 0.032(2) Uiso 0.500(3) d PD 2
F2X F 0.8256(14) 0.5356(13) 0.5520(11) 0.044(3) Uiso 0.50 d PD 2
F3X F 0.8471(13) 0.5552(13) 0.7713(11) 0.044(3) Uiso 0.50 d PD 2
C4 C 0.8311(7) 0.0291(8) 0.8556(7) 0.0275(13) Uani 1 d D 1
F4 F 0.9291(12) 0.1965(10) 0.9196(11) 0.034(2) Uiso 0.50 d PD 1
F5 F 0.9309(15) -0.0769(15) 0.8243(15) 0.035(4) Uiso 0.50 d PD 1
F6 F 0.7604(10) 0.0189(13) 0.9584(10) 0.033(2) Uiso 0.50 d PD 1
F4X F 0.8976(13) 0.1924(11) 0.9468(11) 0.038(3) Uiso 0.500(2) d PD 2
F5X F 0.9480(14) -0.0588(14) 0.8165(13) 0.028(4) Uiso 0.50 d PD 2
F6X F 0.7530(9) -0.0479(11) 0.9277(9) 0.025(2) Uiso 0.50 d PD 2
C5 C 0.2857(7) 0.1683(8) 0.8051(7) 0.0246(13) Uani 1 d . .
H5 H 0.2979(7) 0.0686(8) 0.8177(7) 0.030 Uiso 1 calc R .
C6 C 0.1651(7) 0.1518(8) 0.6909(7) 0.0257(13) Uani 1 d . .
H6 H 0.0968(7) 0.0406(8) 0.6249(7) 0.031 Uiso 1 calc R .
C7 C 0.1408(7) 0.3001(8) 0.6700(7) 0.0288(14) Uani 1 d . .
H7 H 0.0568(7) 0.2874(8) 0.5911(7) 0.035 Uiso 1 calc R .
C8 C 0.2412(8) 0.4618(8) 0.7662(7) 0.0279(13) Uani 1 d . .
H8 H 0.2236(8) 0.5601(8) 0.7533(7) 0.034 Uiso 1 calc R .
C9 C 0.5225(7) 0.3547(7) 1.0216(6) 0.0215(12) Uani 1 d . .
H9 H 0.5362(7) 0.2560(7) 1.0355(6) 0.026 Uiso 1 calc R .
C10 C 0.3953(7) 0.3360(7) 0.9070(6) 0.0203(12) Uani 1 d . .
C11 C 0.3713(7) 0.4846(7) 0.8849(6) 0.0206(11) 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'
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'
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 O1 89.5(2) . . y
O2 Rh1 O3 90.2(2) . . y
O1 Rh1 O3 175.36(14) . . y
O2 Rh1 O4 175.01(14) . . y
O1 Rh1 O4 91.5(2) . . y
O3 Rh1 O4 88.4(2) . . y
O2 Rh1 Rh1 86.99(11) . 2_656 y
O1 Rh1 Rh1 86.43(11) . 2_656 y
O3 Rh1 Rh1 88.93(11) . 2_656 y
O4 Rh1 Rh1 88.19(11) . 2_656 y
O2 Rh1 C5 75.9(2) . . n
O1 Rh1 C5 90.5(2) . . n
O3 Rh1 C5 93.9(2) . . n
O4 Rh1 C5 109.0(2) . . n
Rh1 Rh1 C5 162.63(15) 2_656 . y
O2 Rh1 C6 106.1(2) . . n
O1 Rh1 C6 94.1(2) . . n
O3 Rh1 C6 90.5(2) . . n
O4 Rh1 C6 78.7(2) . . n
Rh1 Rh1 C6 166.9(2) 2_656 . y
C5 Rh1 C6 30.5(2) . . n
C1 O1 Rh1 119.3(4) . . n
C2 O2 Rh1 119.1(4) . . n
C1 O3 Rh1 116.1(3) 2_656 . n
C2 O4 Rh1 116.8(3) 2_656 . n
O1 C1 O3 129.1(5) . 2_656 n
O1 C1 C3 114.4(5) . . n
O3 C1 C3 116.4(5) 2_656 . n
O2 C2 O4 128.9(5) . 2_656 n
O2 C2 C4 114.6(5) . . n
O4 C2 C4 116.4(5) 2_656 . n
F1 C3 F2 108.2(7) . . n
F1 C3 F3 109.1(7) . . n
F2 C3 F3 105.5(7) . . n
F1 C3 C1 111.5(6) . . n
F2 C3 C1 113.3(6) . . n
F3 C3 C1 109.2(6) . . n
F2X C3 F3X 108.4(8) . . n
F2X C3 F1X 107.0(8) . . n
F3X C3 F1X 107.0(8) . . n
F2X C3 C1 113.1(7) . . n
F3X C3 C1 109.1(6) . . n
F1X C3 C1 112.0(6) . . n
F5 C4 F6 111.0(8) . . n
F5 C4 F4 106.1(8) . . n
F6 C4 F4 105.8(8) . . n
F5 C4 C2 113.8(8) . . n
F6 C4 C2 112.5(6) . . n
F4 C4 C2 107.1(6) . . n
F4X C4 F5X 110.5(8) . . n
F4X C4 F6X 108.9(8) . . n
F5X C4 F6X 104.8(8) . . n
F4X C4 C2 112.1(6) . . n
F5X C4 C2 111.3(7) . . n
F6X C4 C2 108.9(5) . . n
C6 C5 C10 121.2(6) . . y
C6 C5 Rh1 75.9(3) . . n
C10 C5 Rh1 105.5(3) . . n
C5 C6 C7 121.0(6) . . y
C5 C6 Rh1 73.6(3) . . n
C7 C6 Rh1 107.7(4) . . n
C8 C7 C6 119.3(6) . . y
C7 C8 C11 121.7(6) . . y
C11 C9 C10 121.1(5) 2_667 . y
C9 C10 C11 120.3(5) . . y
C9 C10 C5 122.0(5) . . y
C11 C10 C5 117.6(5) . . y
C9 C11 C8 122.2(6) 2_667 . y
C9 C11 C10 118.6(5) 2_667 . y
C8 C11 C10 119.2(5) . . y
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 2.029(4) . y
Rh1 O1 2.030(4) . y
Rh1 O3 2.037(4) . y
Rh1 O4 2.045(4) . y
Rh1 Rh1 2.4294(8) 2_656 y
Rh1 C5 2.574(6) . y
Rh1 C6 2.603(5) . y
O1 C1 1.249(7) . n
O2 C2 1.247(7) . n
O3 C1 1.259(7) 2_656 n
O4 C2 1.257(7) 2_656 n
C1 O3 1.259(7) 2_656 n
C1 C3 1.520(8) . n
C2 O4 1.257(7) 2_656 n
C2 C4 1.529(8) . n
C3 F1 1.317(10) . n
C3 F2 1.348(10) . n
C3 F3 1.362(10) . n
C3 F2X 1.330(10) . n
C3 F3X 1.330(11) . n
C3 F1X 1.357(10) . n
C4 F5 1.313(11) . n
C4 F6 1.324(10) . n
C4 F4 1.376(10) . n
C4 F4X 1.294(10) . n
C4 F5X 1.347(11) . n
C4 F6X 1.371(9) . n
C5 C6 1.360(9) . y
C5 C10 1.442(8) . y
C6 C7 1.421(9) . y
C7 C8 1.369(9) . y
C8 C11 1.422(9) . y
C9 C11 1.378(8) 2_667 y
C9 C10 1.391(8) . y
C10 C11 1.428(8) . y
C11 C9 1.378(8) 2_667 y
