#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210332.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_7210332
loop_
_publ_author_name
'Itoh, Takahiro'
'Kondo, Mio'
'Kanaike, Mari'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Arene--perfluoroarene interactions for crystal engineering of metal
 complexes: Controlled self-assembly of paddle-wheel dimers
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6122
_journal_paper_doi               10.1039/c3ce40777b
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H28 F16 O10 Rh2'
_chemical_formula_sum            'C44 H28 F16 O10 Rh2'
_chemical_formula_weight         1226.48
_chemical_name_systematic
;
 Rh_2_L1_2_CF3COO_2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_date             2013-05-01T17:14:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.857(5)
_cell_angle_beta                 100.543(4)
_cell_angle_gamma                107.060(8)
_cell_formula_units_Z            1
_cell_length_a                   9.510(5)
_cell_length_b                   9.693(6)
_cell_length_c                   13.597(8)
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0491
_cell_measurement_wavelength     0.71073
_cell_volume                     1119.2(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008), '
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7154
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+13.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3231
_reflns_number_total             3772
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40777b.txt
_cod_data_source_block           Rh_2_L1_2_CF3COO_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1119.1(11)
_cod_database_code               7210332
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
C1 C 0.7156(9) 0.1753(10) 0.6649(7) 0.0277(19) Uani 1 1 d .
C2 C 0.8468(10) 0.2815(11) 0.7646(7) 0.036(2) Uani 1 1 d .
C3 C 0.3169(9) -0.0607(9) 0.6167(7) 0.0274(19) Uani 1 1 d .
C4 C 0.2176(10) -0.0952(9) 0.6888(6) 0.0289(19) Uani 1 1 d .
C5 C 0.1075(10) -0.0287(10) 0.6982(7) 0.032(2) Uani 1 1 d .
H5 H 0.0954 0.0385 0.6595 0.039 Uiso 1 1 calc R
C6 C 0.0161(10) -0.0599(10) 0.7634(7) 0.035(2) Uani 1 1 d .
H6 H -0.0611 -0.0167 0.7682 0.042 Uiso 1 1 calc R
C7 C 0.0372(11) -0.1549(11) 0.8222(7) 0.036(2) Uani 1 1 d .
C8 C 0.1468(11) -0.2215(11) 0.8131(7) 0.040(2) Uani 1 1 d .
H8 H 0.1595 -0.2881 0.8523 0.047 Uiso 1 1 calc R
C9 C 0.2377(10) -0.1905(10) 0.7464(7) 0.035(2) Uani 1 1 d .
H9 H 0.3137 -0.235 0.7405 0.042 Uiso 1 1 calc R
C10 C -0.0593(11) -0.1903(11) 0.8894(8) 0.038(2) Uani 1 1 d .
C11 C -0.1427(10) -0.2223(11) 0.9435(7) 0.036(2) Uani 1 1 d .
C12 C -0.2421(10) -0.2627(11) 1.0075(7) 0.037(2) Uani 1 1 d .
C13 C -0.3432(11) -0.1858(11) 1.0275(8) 0.041(2) Uani 1 1 d .
C14 C -0.4391(11) -0.2214(11) 1.0884(8) 0.038(2) Uani 1 1 d .
C15 C -0.4318(11) -0.3348(12) 1.1346(8) 0.044(3) Uani 1 1 d .
C16 C -0.3357(11) -0.4143(11) 1.1149(7) 0.039(2) Uani 1 1 d .
C17 C -0.2438(10) -0.3778(10) 1.0502(7) 0.031(2) Uani 1 1 d .
C18 C 0.2987(11) 0.3623(10) 0.4367(7) 0.038(2) Uani 1 1 d .
C19 C 0.3345(12) 0.3994(12) 0.3451(9) 0.048(3) Uani 1 1 d .
H19A H 0.3931 0.5096 0.3659 0.057 Uiso 1 1 calc R
H19B H 0.2377 0.3779 0.2922 0.057 Uiso 1 1 calc R
C20 C 0.4240(12) 0.3147(14) 0.2954(10) 0.057(3) Uani 1 1 d .
H20A H 0.517 0.33 0.3483 0.085 Uiso 1 1 calc R
H20B H 0.4518 0.3521 0.2382 0.085 Uiso 1 1 calc R
H20C H 0.3622 0.2062 0.2671 0.085 Uiso 1 1 calc R
C21 C 0.1843(13) 0.4259(13) 0.4786(10) 0.058(3) Uani 1 1 d .
H21A H 0.0927 0.3986 0.4196 0.07 Uiso 1 1 calc R
H21B H 0.2308 0.5381 0.5053 0.07 Uiso 1 1 calc R
C22 C 0.1339(16) 0.3678(16) 0.5675(10) 0.072(4) Uani 1 1 d .
H22A H 0.0896 0.2566 0.5424 0.107 Uiso 1 1 calc R
H22B H 0.0573 0.4091 0.588 0.107 Uiso 1 1 calc R
H22C H 0.2227 0.4009 0.6284 0.107 Uiso 1 1 calc R
O1 O 0.6332(6) 0.2382(6) 0.6244(4) 0.0269(13) Uani 1 1 d .
O2 O 0.2910(7) -0.0402(6) 0.3619(5) 0.0307(14) Uani 1 1 d .
O3 O 0.3182(7) 0.0506(6) 0.5833(5) 0.0317(14) Uani 1 1 d .
O4 O 0.6066(7) 0.1482(6) 0.4037(5) 0.0301(13) Uani 1 1 d .
O5 O 0.3580(7) 0.2920(7) 0.4862(5) 0.0341(15) Uani 1 1 d .
F1 F 0.8544(8) 0.4230(7) 0.7896(5) 0.067(2) Uani 1 1 d .
F2 F 0.9805(6) 0.2782(7) 0.7496(5) 0.0544(16) Uani 1 1 d .
F3 F 0.8338(7) 0.2309(8) 0.8452(4) 0.0600(17) Uani 1 1 d .
F4 F -0.3524(7) -0.0774(7) 0.9832(5) 0.0530(15) Uani 1 1 d .
F5 F -0.5349(7) -0.1479(7) 1.1068(5) 0.0590(17) Uani 1 1 d .
F6 F -0.5252(7) -0.3712(8) 1.1940(5) 0.0606(18) Uani 1 1 d .
F7 F -0.3340(7) -0.5259(7) 1.1549(5) 0.0514(15) Uani 1 1 d .
F8 F -0.1523(6) -0.4579(6) 1.0317(4) 0.0410(13) Uani 1 1 d .
Rh1 Rh 0.45959(8) 0.10442(8) 0.49266(5) 0.0246(2) Uani 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O2 C1 O1 130.4(8) 2_656 .
O2 C1 C2 114.5(7) 2_656 .
O1 C1 C2 115.1(7) . .
F1 C2 F3 109.6(8) . .
F1 C2 F2 108.0(8) . .
F3 C2 F2 105.2(7) . .
F1 C2 C1 113.6(7) . .
F3 C2 C1 110.5(8) . .
F2 C2 C1 109.7(7) . .
O3 C3 O4 126.5(8) . 2_656
O3 C3 C4 117.8(7) . .
O4 C3 C4 115.7(7) 2_656 .
C9 C4 C5 120.1(8) . .
C9 C4 C3 120.0(8) . .
C5 C4 C3 119.8(8) . .
C6 C5 C4 120.3(8) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 119.6(8) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 120.3(9) . .
C8 C7 C10 119.5(8) . .
C6 C7 C10 120.1(8) . .
C7 C8 C9 119.7(9) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C4 C9 C8 119.9(8) . .
C4 C9 H9 120 . .
C8 C9 H9 120 . .
C11 C10 C7 178.4(11) . .
C10 C11 C12 179.1(10) . .
C17 C12 C13 117.7(9) . .
C17 C12 C11 121.8(8) . .
C13 C12 C11 120.5(9) . .
F4 C13 C14 117.7(8) . .
F4 C13 C12 120.4(9) . .
C14 C13 C12 121.9(10) . .
F5 C14 C13 121.4(9) . .
F5 C14 C15 120.1(8) . .
C13 C14 C15 118.5(9) . .
F6 C15 C16 119.8(10) . .
F6 C15 C14 119.1(9) . .
C16 C15 C14 121.0(9) . .
F7 C16 C15 120.8(9) . .
F7 C16 C17 120.5(9) . .
C15 C16 C17 118.7(9) . .
F8 C17 C12 120.5(8) . .
F8 C17 C16 117.4(8) . .
C12 C17 C16 122.1(9) . .
O5 C18 C19 126.1(9) . .
O5 C18 C21 118.3(9) . .
C19 C18 C21 115.5(8) . .
C18 C19 C20 114.0(9) . .
C18 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
C18 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 C22 113.9(8) . .
C18 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
C18 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 O1 Rh1 116.8(5) . .
C1 O2 Rh1 116.5(5) 2_656 .
C3 O3 Rh1 118.0(5) . .
C3 O4 Rh1 119.1(5) 2_656 .
C18 O5 Rh1 151.5(6) . .
O3 Rh1 O4 176.4(2) . .
O3 Rh1 O2 89.8(3) . .
O4 Rh1 O2 90.5(2) . .
O3 Rh1 O1 90.2(2) . .
O4 Rh1 O1 89.2(2) . .
O2 Rh1 O1 176.3(2) . .
O3 Rh1 O5 84.3(2) . .
O4 Rh1 O5 99.3(2) . .
O2 Rh1 O5 89.8(2) . .
O1 Rh1 O5 93.9(2) . .
O3 Rh1 Rh1 88.99(16) . 2_656
O4 Rh1 Rh1 87.40(16) . 2_656
O2 Rh1 Rh1 88.49(17) . 2_656
O1 Rh1 Rh1 87.86(16) . 2_656
O5 Rh1 Rh1 173.12(17) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.252(10) 2_656
C1 O1 1.254(10) .
C1 C2 1.554(12) .
C2 F1 1.308(11) .
C2 F3 1.314(11) .
C2 F2 1.332(10) .
C3 O3 1.265(10) .
C3 O4 1.284(10) 2_656
C3 C4 1.508(11) .
C4 C9 1.378(12) .
C4 C5 1.390(12) .
C5 C6 1.373(12) .
C5 H5 0.95 .
C6 C7 1.389(13) .
C6 H6 0.95 .
C7 C8 1.386(13) .
C7 C10 1.438(13) .
C8 C9 1.387(13) .
C8 H8 0.95 .
C9 H9 0.95 .
C10 C11 1.202(13) .
C11 C12 1.432(13) .
C12 C17 1.374(13) .
C12 C13 1.404(13) .
C13 F4 1.347(11) .
C13 C14 1.366(13) .
C14 F5 1.334(11) .
C14 C15 1.403(15) .
C15 F6 1.334(11) .
C15 C16 1.379(14) .
C16 F7 1.326(11) .
C16 C17 1.382(13) .
C17 F8 1.344(10) .
C18 O5 1.241(10) .
C18 C19 1.448(14) .
C18 C21 1.530(15) .
C19 C20 1.487(15) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 C22 1.545(16) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
O1 Rh1 2.041(6) .
O2 C1 1.252(10) 2_656
O2 Rh1 2.035(6) .
O3 Rh1 2.025(6) .
O4 C3 1.284(10) 2_656
O4 Rh1 2.029(6) .
O5 Rh1 2.307(6) .
Rh1 Rh1 2.4037(17) 2_656
