#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079579.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_4079579
loop_
_publ_author_name
'Lai, Yu-Ying'
'Bornand, Marc'
'Chen, Peter'
_publ_section_title
;
 Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7558
_journal_paper_doi               10.1021/om300852s
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C6 F5 O3 Re , C4 H8 O '
_chemical_formula_sum            'C10 H8 F5 O4 Re'
_chemical_formula_weight         473.360
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                71.8948(13)
_cell_angle_beta                 85.6748(13)
_cell_angle_gamma                80.0861(14)
_cell_formula_units_Z            2
_cell_length_a                   6.4296(2)
_cell_length_b                   9.5288(3)
_cell_length_c                   10.3429(4)
_cell_measurement_reflns_used    5484
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     593.14(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03953
_diffrn_orient_matrix_UB_12      0.05834
_diffrn_orient_matrix_UB_13      0.14134
_diffrn_orient_matrix_UB_21      0.09065
_diffrn_orient_matrix_UB_22      -0.05825
_diffrn_orient_matrix_UB_23      0.02979
_diffrn_orient_matrix_UB_31      0.03119
_diffrn_orient_matrix_UB_32      0.09151
_diffrn_orient_matrix_UB_33      -0.03171
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7167
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    10.320
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440.0
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .045
_refine_diff_density_max         2.470
_refine_diff_density_min         -3.793
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0485
_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)+ (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2484
_reflns_number_total             2714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300852s_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        593.14(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C10 H8 F5 O4 Re '
_cod_database_code               4079579
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
Re1 Re 0.54601(4) 0.07895(3) 0.84509(3) 0.02233(16) Uani 1 1 d .
F8 F 0.1701(9) 0.3511(6) 0.8669(6) 0.0342(12) Uani 1 1 d .
F9 F -0.1651(9) 0.4983(6) 0.7188(7) 0.0432(14) Uani 1 1 d .
F10 F -0.2706(10) 0.4133(8) 0.5088(7) 0.0490(17) Uani 1 1 d .
F11 F -0.0155(10) 0.1918(8) 0.4348(6) 0.0510(15) Uani 1 1 d .
F12 F 0.3300(9) 0.0463(7) 0.5737(6) 0.0425(14) Uani 1 1 d .
O13 O 0.6046(11) 0.2444(8) 0.8480(7) 0.0311(14) Uani 1 1 d .
O14 O 0.6870(10) 0.0464(7) 0.7086(7) 0.0318(14) Uani 1 1 d .
O15 O 0.6802(9) -0.0588(6) 0.9933(6) 0.0259(12) Uani 1 1 d .
O16 O 0.4006(9) -0.1247(7) 0.8456(7) 0.0281(13) Uani 1 1 d .
C2 C 0.2633(12) 0.1871(9) 0.7308(8) 0.0250(16) Uani 1 1 d .
C3 C 0.1299(13) 0.3043(10) 0.7630(9) 0.0297(18) Uani 1 1 d .
C4 C -0.0432(12) 0.3807(10) 0.6896(10) 0.0307(19) Uani 1 1 d .
C5 C -0.0964(15) 0.3442(10) 0.5785(10) 0.035(2) Uani 1 1 d .
C6 C 0.0313(13) 0.2299(10) 0.5414(9) 0.0314(18) Uani 1 1 d .
C7 C 0.2099(15) 0.1556(10) 0.6179(9) 0.0321(19) Uani 1 1 d .
C17 C 0.5411(15) -0.2522(10) 0.8218(11) 0.035(2) Uani 1 1 d .
C18 C 0.3949(16) -0.3543(12) 0.8070(12) 0.044(2) Uani 1 1 d .
C19 C 0.1989(15) -0.3192(10) 0.8895(11) 0.035(2) Uani 1 1 d .
C20 C 0.1843(12) -0.1529(10) 0.8658(10) 0.0282(18) Uani 1 1 d .
H17A H 0.6443 -0.3075 0.9065 0.043 Uiso 1 1 calc R
H17B H 0.6361 -0.2172 0.7304 0.043 Uiso 1 1 calc R
H18A H 0.3577 -0.3313 0.7016 0.053 Uiso 1 1 calc R
H18B H 0.4654 -0.4702 0.8467 0.053 Uiso 1 1 calc R
H19A H 0.0609 -0.3445 0.8532 0.042 Uiso 1 1 calc R
H19B H 0.2170 -0.3808 0.9961 0.042 Uiso 1 1 calc R
H20A H 0.0927 -0.0901 0.7771 0.034 Uiso 1 1 calc R
H20B H 0.1116 -0.1221 0.9528 0.034 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.71073
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
O13 Re1 O14 104.0(3) . .
O13 Re1 O15 104.2(3) . .
O14 Re1 O15 104.5(3) . .
O13 Re1 O15 95.6(3) . 2_657
O14 Re1 O15 159.9(3) . 2_657
O15 Re1 O15 74.7(3) . 2_657
O13 Re1 C2 92.0(3) . .
O14 Re1 C2 94.1(3) . .
O15 Re1 C2 151.1(3) . .
O15 Re1 C2 80.2(3) 2_657 .
O13 Re1 O16 169.0(3) . .
O14 Re1 O16 83.5(3) . .
O15 Re1 O16 81.3(2) . .
O15 Re1 O16 76.5(2) 2_657 .
C2 Re1 O16 79.2(3) . .
O13 Re1 Re1 102.0(2) . 2_657
O14 Re1 Re1 141.0(2) . 2_657
O15 Re1 Re1 40.42(17) . 2_657
O15 Re1 Re1 34.28(16) 2_657 2_657
C2 Re1 Re1 113.4(2) . 2_657
O16 Re1 Re1 75.81(16) . 2_657
Re1 O15 Re1 105.3(3) . 2_657
C20 O16 C17 110.8(6) . .
C20 O16 Re1 131.2(5) . .
C17 O16 Re1 118.0(5) . .
C7 C2 C3 115.4(7) . .
C7 C2 Re1 123.8(6) . .
C3 C2 Re1 120.6(6) . .
F8 C3 C4 116.0(8) . .
F8 C3 C2 121.3(8) . .
C4 C3 C2 122.6(8) . .
C3 C4 F9 121.7(9) . .
C3 C4 C5 120.8(8) . .
F9 C4 C5 117.4(8) . .
F10 C5 C6 119.3(9) . .
F10 C5 C4 121.7(9) . .
C6 C5 C4 118.9(8) . .
F11 C6 C5 120.4(8) . .
F11 C6 C7 120.9(8) . .
C5 C6 C7 118.7(8) . .
F12 C7 C2 121.2(8) . .
F12 C7 C6 115.3(8) . .
C2 C7 C6 123.5(8) . .
O16 C17 C18 104.6(7) . .
C19 C18 C17 104.3(8) . .
C20 C19 C18 102.6(8) . .
O16 C20 C19 105.2(6) . .
O16 C17 H17A 110.8 . .
C18 C17 H17A 110.8 . .
O16 C17 H17B 110.8 . .
C18 C17 H17B 110.8 . .
H17A C17 H17B 108.9 . .
C19 C18 H18A 110.9 . .
C17 C18 H18A 110.9 . .
C19 C18 H18B 110.9 . .
C17 C18 H18B 110.9 . .
H18A C18 H18B 108.9 . .
C20 C19 H19A 111.2 . .
C18 C19 H19A 111.2 . .
C20 C19 H19B 111.2 . .
C18 C19 H19B 111.2 . .
H19A C19 H19B 109.2 . .
O16 C20 H20A 110.7 . .
C19 C20 H20A 110.7 . .
O16 C20 H20B 110.7 . .
C19 C20 H20B 110.7 . .
H20A C20 H20B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 O13 1.692(7) .
Re1 O14 1.700(6) .
Re1 O15 1.838(6) .
Re1 O15 2.116(6) 2_657
Re1 C2 2.165(8) .
Re1 O16 2.293(6) .
Re1 Re1 3.1474(6) 2_657
F8 C3 1.341(11) .
F9 C4 1.354(10) .
F10 C5 1.334(11) .
F11 C6 1.333(11) .
F12 C7 1.362(10) .
O15 Re1 2.116(6) 2_657
O16 C20 1.449(9) .
O16 C17 1.458(10) .
C2 C7 1.373(12) .
C2 C3 1.398(12) .
C3 C4 1.360(12) .
C4 C5 1.381(14) .
C5 C6 1.382(14) .
C6 C7 1.398(13) .
C17 C18 1.511(14) .
C18 C19 1.516(13) .
C19 C20 1.514(12) .
C17 H17A 1.0800 .
C17 H17B 1.0800 .
C18 H18A 1.0800 .
C18 H18B 1.0800 .
C19 H19A 1.0800 .
C19 H19B 1.0800 .
C20 H20A 1.0800 .
C20 H20B 1.0800 .
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_4
O13 Re1 O15 Re1 92.0(3) . 2_657
O14 Re1 O15 Re1 -159.2(3) . 2_657
O15 Re1 O15 Re1 0.0 2_657 2_657
C2 Re1 O15 Re1 -30.5(7) . 2_657
O16 Re1 O15 Re1 -78.3(3) . 2_657
O13 Re1 O16 C20 -4.7(19) . .
O14 Re1 O16 C20 -137.8(8) . .
O15 Re1 O16 C20 116.3(8) . .
O15 Re1 O16 C20 40.1(7) 2_657 .
C2 Re1 O16 C20 -42.3(7) . .
Re1 Re1 O16 C20 75.4(7) 2_657 .
O13 Re1 O16 C17 175.1(14) . .
O14 Re1 O16 C17 42.0(7) . .
O15 Re1 O16 C17 -63.8(6) . .
O15 Re1 O16 C17 -140.1(7) 2_657 .
C2 Re1 O16 C17 137.5(7) . .
Re1 Re1 O16 C17 -104.7(6) 2_657 .
O13 Re1 C2 C7 133.0(8) . .
O14 Re1 C2 C7 28.8(8) . .
O15 Re1 C2 C7 -102.0(9) . .
O15 Re1 C2 C7 -131.7(8) 2_657 .
O16 Re1 C2 C7 -53.8(7) . .
Re1 Re1 C2 C7 -123.0(7) 2_657 .
O13 Re1 C2 C3 -42.0(7) . .
O14 Re1 C2 C3 -146.2(7) . .
O15 Re1 C2 C3 83.0(9) . .
O15 Re1 C2 C3 53.3(6) 2_657 .
O16 Re1 C2 C3 131.3(7) . .
Re1 Re1 C2 C3 62.0(7) 2_657 .
C7 C2 C3 F8 -176.8(8) . .
Re1 C2 C3 F8 -1.4(11) . .
C7 C2 C3 C4 1.1(12) . .
Re1 C2 C3 C4 176.5(6) . .
F8 C3 C4 F9 1.0(12) . .
C2 C3 C4 F9 -177.0(8) . .
F8 C3 C4 C5 178.5(8) . .
C2 C3 C4 C5 0.5(13) . .
C3 C4 C5 F10 177.0(8) . .
F9 C4 C5 F10 -5.5(13) . .
C3 C4 C5 C6 -1.0(13) . .
F9 C4 C5 C6 176.6(8) . .
F10 C5 C6 F11 1.9(13) . .
C4 C5 C6 F11 179.9(8) . .
F10 C5 C6 C7 -178.1(8) . .
C4 C5 C6 C7 0.0(13) . .
C3 C2 C7 F12 178.4(8) . .
Re1 C2 C7 F12 3.2(12) . .
C3 C2 C7 C6 -2.2(13) . .
Re1 C2 C7 C6 -177.4(6) . .
F11 C6 C7 F12 1.2(12) . .
C5 C6 C7 F12 -178.8(8) . .
F11 C6 C7 C2 -178.3(8) . .
C5 C6 C7 C2 1.7(14) . .
C20 O16 C17 C18 8.3(11) . .
Re1 O16 C17 C18 -171.6(6) . .
O16 C17 C18 C19 -27.3(11) . .
C17 C18 C19 C20 35.4(10) . .
C17 O16 C20 C19 14.0(10) . .
Re1 O16 C20 C19 -166.1(6) . .
C18 C19 C20 O16 -30.3(10) . .
