#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:20:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179838 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013449.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_7013449
loop_
_publ_author_name
'Schottenberger, Herwig'
'Wurst, Klaus'
'Horvath, Ulrike E. I.'
'Cronje, Stephanie'
'Lukasser, Josef'
'Polin, Johann'
'McKenzie, Jean M.'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Synthesis and characterisation of organometallic imidazolium compounds
 that include a new organometallic ionic liquidThis paper is based on
 work presented at OMCOS 8 held at Santa Barbara, USA, 6?10 August
 1995. Electronic supplementary information (ESI) available: Table of
 ionic liquids and melting points. See
 http://www.rsc.org/suppdata/dt/b3/b308252k/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4275
_journal_paper_doi               10.1039/b308252k
_journal_year                    2003
_chemical_formula_sum            'C14 H9 Co2 F6 N2 O6 P'
_chemical_formula_weight         564.06
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.89(2)
_cell_angle_beta                 87.19(2)
_cell_angle_gamma                66.28(2)
_cell_formula_units_Z            2
_cell_length_a                   8.089(2)
_cell_length_b                   9.378(2)
_cell_length_c                   14.739(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      5.0
_cell_volume                     1020.7(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega-scans
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0001(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'mixed, refined at C1'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.6396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                3006
_reflns_number_total             3578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308252k.txt
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'PSI-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1020.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013449
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
Co1 Co 0.06983(5) 0.28395(4) 0.89332(3) 0.04054(14) Uani 1 1 d . . .
Co2 Co 0.30249(5) 0.04917(4) 0.82918(3) 0.03529(14) Uani 1 1 d . . .
P1 P 0.01984(11) 0.23588(9) 0.37971(6) 0.0407(2) Uani 1 1 d . . .
F1 F 0.2183(3) 0.1872(3) 0.34047(18) 0.0873(8) Uani 1 1 d . . .
F2 F -0.0064(3) 0.1116(2) 0.32247(15) 0.0675(6) Uani 1 1 d . . .
F3 F -0.0577(5) 0.3660(3) 0.30139(17) 0.1052(10) Uani 1 1 d . . .
F4 F -0.1785(3) 0.2837(3) 0.42337(15) 0.0741(7) Uani 1 1 d . . .
F5 F 0.0472(4) 0.3595(3) 0.44002(17) 0.0844(8) Uani 1 1 d . . .
F6 F 0.0956(3) 0.1087(2) 0.46265(13) 0.0544(5) Uani 1 1 d . . .
O1 O -0.3074(4) 0.5052(4) 0.9047(2) 0.1068(13) Uani 1 1 d . . .
O2 O 0.2621(5) 0.4937(3) 0.8672(2) 0.0802(9) Uani 1 1 d . . .
O3 O 0.1279(5) 0.1710(4) 1.08578(18) 0.0879(10) Uani 1 1 d . . .
O4 O 0.4131(4) -0.1724(4) 0.6860(2) 0.0925(11) Uani 1 1 d . . .
O5 O 0.5928(3) 0.1626(3) 0.79768(17) 0.0645(7) Uani 1 1 d . . .
O6 O 0.3950(5) -0.1711(3) 0.9905(2) 0.0902(10) Uani 1 1 d . . .
N1 N -0.1473(3) 0.3265(2) 0.65731(15) 0.0316(5) Uani 1 1 d . A .
N2 N -0.3996(3) 0.3352(3) 0.61064(16) 0.0433(6) Uani 1 1 d . . .
C10 C -0.1607(6) 0.4210(5) 0.9001(3) 0.0695(11) Uani 1 1 d . . .
C20 C 0.1864(5) 0.4151(4) 0.8771(2) 0.0548(9) Uani 1 1 d . . .
C30 C 0.1035(5) 0.2173(4) 1.0123(2) 0.0557(9) Uani 1 1 d . . .
C40 C 0.3706(4) -0.0884(4) 0.7422(3) 0.0550(9) Uani 1 1 d . . .
C50 C 0.4835(4) 0.1171(4) 0.8104(2) 0.0452(7) Uani 1 1 d . . .
C60 C 0.3632(5) -0.0858(4) 0.9292(2) 0.0560(9) Uani 1 1 d . . .
C1 C 0.0415(4) 0.1143(4) 0.8342(2) 0.0378(6) Uani 1 1 d . . .
H1 H -0.024(5) 0.063(4) 0.844(2) 0.047(10) Uiso 1 1 d . . .
C2 C 0.0848(3) 0.2054(3) 0.77235(19) 0.0325(6) Uani 1 1 d . . .
C3 C 0.0460(4) 0.2703(4) 0.6769(2) 0.0398(7) Uani 1 1 d . . .
H3A H 0.0847 0.3567 0.6663 0.048 Uiso 1 1 calc . . .
H3B H 0.1157 0.1893 0.6352 0.048 Uiso 1 1 calc . . .
C4 C -0.2250(4) 0.2468(3) 0.61855(19) 0.0399(7) Uani 1 1 d . A .
H4 H -0.1660 0.1444 0.5997 0.048 Uiso 1 1 calc . . .
C5 C -0.4345(4) 0.4746(4) 0.6464(2) 0.0479(8) Uani 1 1 d . A .
H5 H -0.5477 0.5588 0.6498 0.057 Uiso 1 1 calc . . .
C6 C -0.2792(4) 0.4698(3) 0.6756(2) 0.0417(7) Uani 1 1 d . . .
H6 H -0.2627 0.5499 0.7036 0.050 Uiso 1 1 calc . . .
C7 C -0.5431(8) 0.3090(7) 0.5712(3) 0.0390(10) Uani 0.75 1 d P A 1
H7 H -0.6553 0.3933 0.5628 0.047 Uiso 0.75 1 calc P B 1
C8 C -0.5229(7) 0.1745(7) 0.5471(4) 0.0637(15) Uani 0.75 1 d P A 1
H8A H -0.4115 0.0890 0.5550 0.076 Uiso 0.75 1 calc P C 1
H8B H -0.6195 0.1611 0.5214 0.076 Uiso 0.75 1 calc P D 1
C7A C -0.469(2) 0.233(2) 0.5612(10) 0.039(3) Uani 0.25 1 d P A 2
H7A H -0.4021 0.1264 0.5519 0.047 Uiso 0.25 1 calc P E 2
C8A C -0.625(2) 0.307(2) 0.5353(11) 0.055(4) Uani 0.25 1 d P A 2
H8C H -0.6850 0.4132 0.5469 0.066 Uiso 0.25 1 calc P F 2
H8D H -0.6838 0.2575 0.5040 0.066 Uiso 0.25 1 calc P G 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
C10 Co1 C30 99.36(17) . . ?
C10 Co1 C20 100.98(19) . . ?
C30 Co1 C20 103.80(16) . . ?
C10 Co1 C2 102.21(14) . . ?
C30 Co1 C2 141.27(14) . . ?
C20 Co1 C2 103.17(14) . . ?
C10 Co1 C1 100.54(17) . . ?
C30 Co1 C1 104.73(15) . . ?
C20 Co1 C1 140.62(14) . . ?
C2 Co1 C1 39.80(12) . . ?
C10 Co1 Co2 149.80(13) . . ?
C30 Co1 Co2 97.30(11) . . ?
C20 Co1 Co2 99.25(11) . . ?
C2 Co1 Co2 51.07(8) . . ?
C1 Co1 Co2 50.63(9) . . ?
C40 Co2 C50 97.25(15) . . ?
C40 Co2 C60 99.38(17) . . ?
C50 Co2 C60 106.20(15) . . ?
C40 Co2 C1 102.29(13) . . ?
C50 Co2 C1 144.34(14) . . ?
C60 Co2 C1 99.71(15) . . ?
C40 Co2 C2 98.47(13) . . ?
C50 Co2 C2 108.03(13) . . ?
C60 Co2 C2 138.73(15) . . ?
C1 Co2 C2 39.94(12) . . ?
C40 Co2 Co1 148.67(10) . . ?
C50 Co2 Co1 99.08(11) . . ?
C60 Co2 Co1 101.45(12) . . ?
C1 Co2 Co1 51.23(9) . . ?
C2 Co2 Co1 50.96(8) . . ?
F3 P1 F2 91.50(14) . . ?
F3 P1 F1 91.84(17) . . ?
F2 P1 F1 90.43(14) . . ?
F3 P1 F4 89.99(16) . . ?
F2 P1 F4 90.74(13) . . ?
F1 P1 F4 177.80(14) . . ?
F3 P1 F5 89.82(15) . . ?
F2 P1 F5 178.64(13) . . ?
F1 P1 F5 89.87(15) . . ?
F4 P1 F5 88.92(14) . . ?
F3 P1 F6 177.59(13) . . ?
F2 P1 F6 90.57(11) . . ?
F1 P1 F6 89.38(13) . . ?
F4 P1 F6 88.75(12) . . ?
F5 P1 F6 88.10(12) . . ?
C4 N1 C6 107.7(2) . . ?
C4 N1 C3 125.7(2) . . ?
C6 N1 C3 126.6(2) . . ?
C4 N2 C5 108.4(2) . . ?
C4 N2 C7 131.9(4) . . ?
C5 N2 C7 119.6(3) . . ?
C4 N2 C7A 103.2(7) . . ?
C5 N2 C7A 148.4(7) . . ?
C7 N2 C7A 28.8(5) . . ?
O1 C10 Co1 178.6(5) . . ?
O2 C20 Co1 178.5(3) . . ?
O3 C30 Co1 177.8(3) . . ?
O4 C40 Co2 178.4(4) . . ?
O5 C50 Co2 178.3(3) . . ?
O6 C60 Co2 177.2(4) . . ?
H1 C1 C2 143(2) . . ?
H1 C1 Co2 132(2) . . ?
C2 C1 Co2 70.58(18) . . ?
H1 C1 Co1 135(2) . . ?
C2 C1 Co1 69.85(18) . . ?
Co2 C1 Co1 78.14(12) . . ?
C1 C2 C3 140.5(3) . . ?
C1 C2 Co1 70.35(18) . . ?
C3 C2 Co1 137.9(2) . . ?
C1 C2 Co2 69.48(17) . . ?
C3 C2 Co2 132.1(2) . . ?
Co1 C2 Co2 77.97(10) . . ?
N1 C3 C2 111.8(2) . . ?
N1 C4 N2 108.8(3) . . ?
C6 C5 N2 107.5(3) . . ?
C5 C6 N1 107.6(3) . . ?
C8 C7 N2 122.0(6) . . ?
C8A C7A N2 111.5(18) . . ?
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
Co1 C10 1.792(4) . ?
Co1 C30 1.815(4) . ?
Co1 C20 1.824(4) . ?
Co1 C2 1.957(3) . ?
Co1 C1 1.963(3) . ?
Co1 Co2 2.4644(9) . ?
Co2 C40 1.791(4) . ?
Co2 C50 1.820(4) . ?
Co2 C60 1.822(4) . ?
Co2 C1 1.947(3) . ?
Co2 C2 1.960(3) . ?
P1 F3 1.571(2) . ?
P1 F2 1.572(2) . ?
P1 F1 1.574(2) . ?
P1 F4 1.597(2) . ?
P1 F5 1.599(2) . ?
P1 F6 1.6030(19) . ?
O1 C10 1.132(5) . ?
O2 C20 1.131(4) . ?
O3 C30 1.133(4) . ?
O4 C40 1.128(4) . ?
O5 C50 1.129(4) . ?
O6 C60 1.130(4) . ?
N1 C4 1.324(4) . ?
N1 C6 1.374(4) . ?
N1 C3 1.472(3) . ?
N2 C4 1.325(4) . ?
N2 C5 1.362(4) . ?
N2 C7 1.435(6) . ?
N2 C7A 1.534(18) . ?
C1 H1 0.85(3) . ?
C1 C2 1.334(4) . ?
C2 C3 1.488(4) . ?
C5 C6 1.331(4) . ?
C7 C8 1.280(8) . ?
C7A C8A 1.23(2) . ?
