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#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211882.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_7211882
loop_
_publ_author_name
'Brüdgam, Irene'
'Lentz, Dieter'
'Vorbrüggen, Helmut'
_publ_section_title
;
 Synthesis, crystal and molecular structure of alkali metal nonaflates
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              795
_journal_paper_doi               10.1039/b916157k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C6 H4 F9 Li O4 S'
_chemical_formula_weight         350.09
_chemical_name_systematic        'Lithium nonafluorobtylsulfonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.885(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.323(5)
_cell_length_b                   5.580(5)
_cell_length_c                   17.527(5)
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.35
_cell_volume                     1193.8(12)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans with .3 deg in omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13968
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .63
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0273
_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)+(0.0401P)²+0.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3069
_reflns_number_total             3605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916157k.txt
_cod_data_source_block           orgvorlm
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Li1 Li 0.54469(15) 0.2646(3) 0.34693(11) 0.0219(4) Uani 1 1 d .
C1 C 0.78565(8) 0.8124(2) 0.28828(6) 0.0200(2) Uani 1 1 d .
C2 C 0.87098(8) 0.74663(19) 0.35864(6) 0.0199(2) Uani 1 1 d .
C3 C 0.98755(8) 0.8471(2) 0.35406(7) 0.0216(2) Uani 1 1 d .
C4 C 1.07994(10) 0.7351(2) 0.41166(8) 0.0299(3) Uani 1 1 d .
C1L C 0.39832(10) 0.4262(3) 0.46252(8) 0.0360(3) Uani 1 1 d .
H1L H 0.3680 0.3437 0.5035 0.043 Uiso 1 1 calc R
H2L H 0.3444 0.4216 0.4167 0.043 Uiso 1 1 calc R
C2L C 0.42249(12) 0.6821(3) 0.48547(8) 0.0378(3) Uani 1 1 d .
H4L H 0.4487 0.7670 0.4433 0.045 Uiso 1 1 calc R
H3L H 0.3558 0.7598 0.4963 0.045 Uiso 1 1 calc R
F1 F 0.79835(6) 1.04356(14) 0.26973(5) 0.03171(18) Uani 1 1 d .
F2 F 0.80468(6) 0.67634(16) 0.22824(4) 0.03456(19) Uani 1 1 d .
F3 F 0.83682(6) 0.83174(15) 0.42297(4) 0.03226(18) Uani 1 1 d .
F4 F 0.87766(6) 0.50701(13) 0.36393(5) 0.03330(18) Uani 1 1 d .
F5 F 0.98768(6) 1.08298(13) 0.36827(5) 0.03105(17) Uani 1 1 d .
F6 F 1.01311(6) 0.81188(15) 0.28284(4) 0.03006(17) Uani 1 1 d .
F7 F 1.05446(8) 0.73911(18) 0.48238(5) 0.0448(2) Uani 1 1 d .
F8 F 1.10065(7) 0.51202(15) 0.39303(6) 0.0438(2) Uani 1 1 d .
F9 F 1.17113(6) 0.86212(18) 0.41042(6) 0.0496(3) Uani 1 1 d .
O1 O 0.64006(7) 0.53188(15) 0.33517(6) 0.02747(19) Uani 1 1 d .
O2 O 0.58523(7) 0.79044(18) 0.22471(5) 0.0312(2) Uani 1 1 d .
O3 O 0.61820(7) 0.95820(15) 0.35322(5) 0.02684(18) Uani 1 1 d .
O1L O 0.49641(7) 0.30705(17) 0.44761(5) 0.02862(19) Uani 1 1 d .
S1 S 0.64153(2) 0.76818(5) 0.302144(16) 0.01942(7) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
S S 0.1246 0.1234 '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 Li1 O1 109.97(11) 2_645 .
O2 Li1 O3 116.82(11) 2_645 1_545
O1 Li1 O3 113.78(11) . 1_545
O2 Li1 O1L 104.74(10) 2_645 .
O1 Li1 O1L 105.58(10) . .
O3 Li1 O1L 104.75(10) 1_545 .
F2 C1 F1 108.29(10) . .
F2 C1 C2 108.48(9) . .
F1 C1 C2 109.28(9) . .
F2 C1 S1 107.62(7) . .
F1 C1 S1 107.86(7) . .
C2 C1 S1 115.10(8) . .
F4 C2 F3 108.52(10) . .
F4 C2 C1 108.60(9) . .
F3 C2 C1 109.12(9) . .
F4 C2 C3 108.34(9) . .
F3 C2 C3 108.30(9) . .
C1 C2 C3 113.84(9) . .
F5 C3 F6 108.81(9) . .
F5 C3 C4 107.10(10) . .
F6 C3 C4 107.57(10) . .
F5 C3 C2 108.81(9) . .
F6 C3 C2 109.35(9) . .
C4 C3 C2 115.04(10) . .
F7 C4 F8 109.10(12) . .
F7 C4 F9 108.43(11) . .
F8 C4 F9 107.80(12) . .
F7 C4 C3 110.94(11) . .
F8 C4 C3 111.70(11) . .
F9 C4 C3 108.75(11) . .
O1L C1L C2L 110.38(11) . .
O1L C1L H1L 109.6 . .
C2L C1L H1L 109.6 . .
O1L C1L H2L 109.6 . .
C2L C1L H2L 109.6 . .
H1L C1L H2L 108.1 . .
O1L C2L C1L 110.44(11) 3_666 .
O1L C2L H4L 109.6 3_666 .
C1L C2L H4L 109.6 . .
O1L C2L H3L 109.6 3_666 .
C1L C2L H3L 109.6 . .
H4L C2L H3L 108.1 . .
S1 O1 Li1 142.42(8) . .
S1 O2 Li1 150.26(9) . 2_655
S1 O3 Li1 138.39(9) . 1_565
C2L O1L C1L 109.97(10) 3_666 .
C2L O1L Li1 118.67(10) 3_666 .
C1L O1L Li1 126.14(10) . .
O1 S1 O3 114.13(7) . .
O1 S1 O2 115.20(6) . .
O3 S1 O2 114.19(6) . .
O1 S1 C1 103.94(5) . .
O3 S1 C1 105.16(5) . .
O2 S1 C1 102.26(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O2 1.900(2) 2_645
Li1 O1 1.927(2) .
Li1 O3 1.931(3) 1_545
Li1 O1L 1.953(2) .
C1 F2 1.3439(14) .
C1 F1 1.3448(17) .
C1 C2 1.5509(15) .
C1 S1 1.8418(13) .
C2 F4 1.3421(17) .
C2 F3 1.3432(14) .
C2 C3 1.5544(16) .
C3 F5 1.3393(17) .
C3 F6 1.3431(14) .
C3 C4 1.5463(17) .
C4 F7 1.3200(18) .
C4 F8 1.3205(18) .
C4 F9 1.3314(15) .
C1L O1L 1.4346(16) .
C1L C2L 1.502(2) .
C1L H1L 0.9700 .
C1L H2L 0.9700 .
C2L O1L 1.4341(16) 3_666
C2L H4L 0.9700 .
C2L H3L 0.9700 .
O1 S1 1.4411(14) .
O2 S1 1.4424(10) .
O2 Li1 1.900(2) 2_655
O3 S1 1.4418(11) .
O3 Li1 1.931(3) 1_565
O1L C2L 1.4341(16) 3_666
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
F2 C1 C2 F4 -45.92(12) . .
F1 C1 C2 F4 -163.80(9) . .
S1 C1 C2 F4 74.69(11) . .
F2 C1 C2 F3 -164.04(9) . .
F1 C1 C2 F3 78.08(11) . .
S1 C1 C2 F3 -43.43(12) . .
F2 C1 C2 C3 74.86(13) . .
F1 C1 C2 C3 -43.02(12) . .
S1 C1 C2 C3 -164.54(8) . .
F4 C2 C3 F5 -164.58(9) . .
F3 C2 C3 F5 -47.06(12) . .
C1 C2 C3 F5 74.50(12) . .
F4 C2 C3 F6 76.70(12) . .
F3 C2 C3 F6 -165.78(9) . .
C1 C2 C3 F6 -44.22(13) . .
F4 C2 C3 C4 -44.44(13) . .
F3 C2 C3 C4 73.07(13) . .
C1 C2 C3 C4 -165.37(10) . .
F5 C3 C4 F7 70.21(13) . .
F6 C3 C4 F7 -172.97(10) . .
C2 C3 C4 F7 -50.86(14) . .
F5 C3 C4 F8 -167.82(10) . .
F6 C3 C4 F8 -51.00(13) . .
C2 C3 C4 F8 71.11(15) . .
F5 C3 C4 F9 -48.97(14) . .
F6 C3 C4 F9 67.86(13) . .
C2 C3 C4 F9 -170.03(10) . .
O1L C1L C2L O1L -58.17(16) . 3_666
O2 Li1 O1 S1 16.5(2) 2_645 .
O3 Li1 O1 S1 149.69(11) 1_545 .
O1L Li1 O1 S1 -96.00(15) . .
C2L C1L O1L C2L 57.90(17) . 3_666
C2L C1L O1L Li1 -95.92(14) . .
O2 Li1 O1L C2L -174.67(11) 2_645 3_666
O1 Li1 O1L C2L -58.57(14) . 3_666
O3 Li1 O1L C2L 61.84(14) 1_545 3_666
O2 Li1 O1L C1L -22.88(16) 2_645 .
O1 Li1 O1L C1L 93.23(14) . .
O3 Li1 O1L C1L -146.36(11) 1_545 .
Li1 O1 S1 O3 90.23(15) . .
Li1 O1 S1 O2 -44.76(15) . .
Li1 O1 S1 C1 -155.78(14) . .
Li1 O3 S1 O1 -144.88(12) 1_565 .
Li1 O3 S1 O2 -9.42(13) 1_565 .
Li1 O3 S1 C1 101.86(12) 1_565 .
Li1 O2 S1 O1 59.22(19) 2_655 .
Li1 O2 S1 O3 -75.75(19) 2_655 .
Li1 O2 S1 C1 171.23(18) 2_655 .
F2 C1 S1 O1 73.55(10) . .
F1 C1 S1 O1 -169.81(8) . .
C2 C1 S1 O1 -47.53(9) . .
F2 C1 S1 O3 -166.20(8) . .
F1 C1 S1 O3 -49.56(9) . .
C2 C1 S1 O3 72.72(10) . .
F2 C1 S1 O2 -46.64(10) . .
F1 C1 S1 O2 70.00(9) . .
C2 C1 S1 O2 -167.72(8) . .
