#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:10:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180414 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/83/7208327.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_7208327
loop_
_publ_author_name
'Vander Hoogerstraete, Tom'
'Brooks, Neil R.'
'Norberg, Bernadette'
'Wouters, Johan'
'Van Hecke, Kristof'
'Van Meervelt, Luc'
'Binnemans, Koen'
_publ_section_title
;
 Crystal structures of low-melting ionic transition-metal complexes with
 N-alkylimidazole ligands
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4902
_journal_paper_doi               10.1039/c2ce25470k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C22 H32 Cu F6 N9 O4 S2, C2 F6 N O4 S2'
_chemical_formula_sum            'C24 H32 Cu F12 N10 O8 S4'
_chemical_formula_weight         1008.43
_chemical_melting_point          347
_chemical_name_common
;
tetrakis(N-methylimidazole)copper(II) bistriflimide
;
_chemical_name_systematic
;
tetrakis(N-methylimidazole)copper(II) bis(trifluoromethyl)sulfonylimide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                89.594(15)
_cell_angle_beta                 72.209(13)
_cell_angle_gamma                62.905(13)
_cell_formula_units_Z            1
_cell_length_a                   8.991(2)
_cell_length_b                   9.438(3)
_cell_length_c                   14.654(3)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.255
_cell_measurement_theta_min      3.207
_cell_volume                     1041.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SMART'
_computing_publication_material
;
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13995
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             511
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                2607
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25470k.txt
_cod_data_source_block           kb20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1041.2(4)
_cod_database_code               7208327
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0595(4) Uani 1 2 d S . .
N1 N 0.5338(6) 0.6611(6) 0.5685(3) 0.0596(12) Uani 1 1 d . . .
C2 C 0.4359(8) 0.8187(8) 0.5786(4) 0.0643(15) Uani 1 1 d . . .
H2 H 0.3419 0.8706 0.5533 0.077 Uiso 1 1 calc R E .
N3 N 0.4862(7) 0.8969(6) 0.6293(4) 0.0669(13) Uani 1 1 d . E .
C3 C 0.6515(9) 0.6405(8) 0.6144(5) 0.0773(19) Uani 1 1 d . . .
H3 H 0.7411 0.5390 0.6192 0.093 Uiso 1 1 calc R E .
C4 C 0.6234(10) 0.7825(9) 0.6517(6) 0.084(2) Uani 1 1 d . E .
H4 H 0.6876 0.7999 0.6873 0.100 Uiso 1 1 calc R . .
C6 C 0.3992(12) 1.0717(8) 0.6596(6) 0.100(3) Uani 1 1 d . . .
H6A H 0.3099 1.1256 0.6276 0.120 Uiso 1 1 calc R E .
H6B H 0.4891 1.1091 0.6377 0.120 Uiso 1 1 calc R . .
C7 C 0.3114(16) 1.1197(11) 0.7653(7) 0.146(4) Uani 1 1 d . . .
H7A H 0.2588 1.2368 0.7816 0.220 Uiso 1 1 calc R . .
H7B H 0.3989 1.0662 0.7976 0.220 Uiso 1 1 calc R . .
H7C H 0.2178 1.0882 0.7872 0.220 Uiso 1 1 calc R . .
N8 N 0.3087(6) 0.5214(6) 0.6205(3) 0.0601(12) Uani 1 1 d . E .
C9 C 0.2984(8) 0.5500(8) 0.7111(4) 0.0670(16) Uani 1 1 d . . .
H9 H 0.3866 0.5602 0.7289 0.080 Uiso 1 1 calc R E .
N10 N 0.1499(7) 0.5626(7) 0.7739(4) 0.0684(14) Uani 1 1 d . . .
C11 C 0.0577(9) 0.5400(9) 0.7237(5) 0.0777(19) Uani 1 1 d . . .
H11 H -0.0535 0.5411 0.7499 0.093 Uiso 1 1 calc R E .
C12 C 0.1551(8) 0.5150(9) 0.6277(5) 0.0765(19) Uani 1 1 d . E .
H12 H 0.1228 0.4963 0.5748 0.092 Uiso 1 1 calc R . .
C13 C 0.0939(11) 0.5947(11) 0.8822(5) 0.092(2) Uani 1 1 d . . .
H13A H 0.0174 0.5456 0.9115 0.111 Uiso 1 1 calc R E .
H13B H 0.2001 0.5445 0.9022 0.111 Uiso 1 1 calc R . .
C14 C -0.0043(15) 0.7696(13) 0.9181(7) 0.145(4) Uani 1 1 d . . .
H14A H -0.0419 0.7878 0.9890 0.217 Uiso 1 1 calc R . .
H14B H -0.1091 0.8195 0.8979 0.217 Uiso 1 1 calc R . .
H14C H 0.0729 0.8177 0.8910 0.217 Uiso 1 1 calc R . .
C15 C 0.450(2) 0.776(2) 0.9927(11) 0.143(6) Uani 0.50 1 d PDU A -1
F16 F 0.452(3) 0.8845(17) 0.9354(12) 0.193(8) Uani 0.50 1 d PDU A -1
F17 F 0.283(2) 0.8244(16) 1.0449(12) 0.173(6) Uani 0.50 1 d PDU A -1
F18 F 0.539(3) 0.771(2) 1.0506(13) 0.180(8) Uani 0.50 1 d PDU A -1
S19 S 0.580(4) 0.575(4) 0.924(2) 0.081(3) Uani 0.50 1 d PU A -1
O20 O 0.5386(15) 0.4387(15) 1.1207(8) 0.097(3) Uani 0.50 1 d PU A -1
O21 O 0.265(2) 0.455(2) 1.1130(13) 0.130(5) Uani 0.50 1 d PU A -1
N22 N 0.4386(15) 0.5215(15) 0.9752(8) 0.080(2) Uani 0.50 1 d PU A -1
S23 S 0.437(4) 0.433(4) 1.067(2) 0.080(3) Uani 0.50 1 d PU A -1
O24 O 0.746(2) 0.495(2) 0.9351(11) 0.114(4) Uani 0.50 1 d PU A -1
O25 O 0.585(2) 0.5834(16) 0.8269(8) 0.118(4) Uani 0.50 1 d PU A -1
C26 C 0.515(2) 0.218(2) 1.0222(11) 0.140(6) Uani 0.50 1 d PDU A -1
F27 F 0.490(4) 0.185(5) 0.9426(17) 0.149(9) Uani 0.25 1 d PDU A -1
F28 F 0.686(2) 0.133(4) 1.009(2) 0.154(8) Uani 0.25 1 d PDU A -1
F29 F 0.422(4) 0.178(4) 1.0956(17) 0.140(9) Uani 0.25 1 d PDU A -1
F27' F 0.579(4) 0.169(4) 0.9279(12) 0.147(8) Uani 0.25 1 d PDU B -2
F28' F 0.650(3) 0.150(4) 1.055(2) 0.158(8) Uani 0.25 1 d PDU C -2
F29' F 0.401(4) 0.165(4) 1.0627(19) 0.136(7) Uani 0.25 1 d PDU D -2
C30 C -0.1244(13) 1.0869(12) 0.6814(10) 0.084(4) Uani 0.50 1 d PDU E -1
F31 F -0.2765(14) 1.0885(18) 0.7172(8) 0.114(3) Uani 0.50 1 d PDU E -1
F32 F -0.1204(19) 1.1916(16) 0.7361(8) 0.124(4) Uani 0.50 1 d PDU E -1
F33 F -0.0007(16) 0.9456(12) 0.6837(7) 0.118(4) Uani 0.50 1 d PDU E -1
S34 S -0.0645(13) 1.1673(10) 0.5629(8) 0.0641(16) Uani 0.50 1 d PU E -1
O35 O -0.217(2) 1.220(2) 0.5415(13) 0.088(4) Uani 0.50 1 d PU E -1
O36 O -0.0035(12) 1.2765(11) 0.5776(7) 0.082(2) Uani 0.50 1 d PU E -1
N37 N 0.0953(13) 1.0096(13) 0.4990(8) 0.067(2) Uani 0.50 1 d PU E -1
S38 S 0.0874(13) 0.8705(9) 0.4433(7) 0.0644(16) Uani 0.50 1 d PU E -1
O39 O -0.0813(14) 0.8725(12) 0.4687(7) 0.074(2) Uani 0.50 1 d PU E -1
O40 O 0.247(2) 0.7264(16) 0.4367(13) 0.088(4) Uani 0.50 1 d PU E -1
C41 C 0.1225(15) 0.8933(14) 0.3174(10) 0.099(5) Uani 0.50 1 d PDU E -1
F42 F -0.0107(17) 0.943(2) 0.2860(10) 0.141(4) Uani 0.50 1 d PDU E -1
F43 F 0.2585(19) 0.7673(14) 0.2592(8) 0.148(5) Uani 0.50 1 d PDU E -1
F44 F 0.165(2) 1.0074(17) 0.3167(8) 0.130(4) Uani 0.50 1 d PDU E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N8 Cu1 N8 179.999(1) . 2_666
N8 Cu1 N1 89.3(2) . .
N8 Cu1 N1 90.7(2) 2_666 .
N8 Cu1 N1 90.7(2) . 2_666
N8 Cu1 N1 89.3(2) 2_666 2_666
N1 Cu1 N1 179.999(1) . 2_666
N8 Cu1 O40 88.9(4) . .
N8 Cu1 O40 91.1(4) 2_666 .
N1 Cu1 O40 94.5(4) . .
N1 Cu1 O40 85.5(4) 2_666 .
N8 Cu1 O35 95.0(4) . 1_645
N8 Cu1 O35 85.0(4) 2_666 1_645
N1 Cu1 O35 94.0(4) . 1_645
N1 Cu1 O35 86.0(4) 2_666 1_645
O40 Cu1 O35 170.7(5) . 1_645
C2 N1 C3 104.5(5) . .
C2 N1 Cu1 124.3(4) . .
C3 N1 Cu1 131.1(4) . .
N1 C2 N3 111.4(5) . .
C2 N3 C4 106.6(5) . .
C2 N3 C6 126.1(6) . .
C4 N3 C6 127.2(6) . .
C4 C3 N1 110.6(6) . .
C3 C4 N3 106.8(5) . .
N3 C6 C7 113.0(7) . .
C9 N8 C12 105.2(5) . .
C9 N8 Cu1 127.4(4) . .
C12 N8 Cu1 127.4(4) . .
N10 C9 N8 111.5(6) . .
C9 N10 C11 108.2(5) . .
C9 N10 C13 126.2(6) . .
C11 N10 C13 125.6(6) . .
N10 C11 C12 106.6(6) . .
C11 C12 N8 108.4(6) . .
C14 C13 N10 110.9(7) . .
F17 C15 F18 109.4(13) . .
F17 C15 F16 107.0(11) . .
F18 C15 F16 109.2(12) . .
F17 C15 S19 118.1(16) . .
F18 C15 S19 102.1(16) . .
F16 C15 S19 110.9(15) . .
O24 S19 O25 115(2) . .
O24 S19 N22 118(2) . .
O25 S19 N22 107(3) . .
O24 S19 C15 111(3) . .
O25 S19 C15 109(2) . .
N22 S19 C15 94.2(17) . .
S19 N22 S23 124(3) . .
O20 S23 O21 121(3) . .
O20 S23 N22 118(3) . .
O21 S23 N22 108(2) . .
O20 S23 C26 109(2) . .
O21 S23 C26 90(2) . .
N22 S23 C26 106(2) . .
F28 C26 F29 110.4(14) . .
F28 C26 F27 107.6(13) . .
F29 C26 F27 108.7(13) . .
F28 C26 S23 110(2) . .
F29 C26 S23 102(2) . .
F27 C26 S23 118(2) . .
F32 C30 F33 107.5(10) . .
F32 C30 F31 109.2(10) . .
F33 C30 F31 108.2(10) . .
F32 C30 S34 96.1(9) . .
F33 C30 S34 113.2(9) . .
F31 C30 S34 121.2(10) . .
O35 S34 O36 120.2(12) . .
O35 S34 N37 115.3(9) . .
O36 S34 N37 109.1(9) . .
O35 S34 C30 101.0(11) . .
O36 S34 C30 108.9(7) . .
N37 S34 C30 99.7(7) . .
S34 N37 S38 126.9(9) . .
O40 S38 O39 121.8(11) . .
O40 S38 N37 105.1(10) . .
O39 S38 N37 117.4(8) . .
O40 S38 C41 101.5(10) . .
O39 S38 C41 99.3(7) . .
N37 S38 C41 110.1(7) . .
S38 O40 Cu1 157.3(11) . .
F44 C41 F42 107.4(11) . .
F44 C41 F43 108.0(11) . .
F42 C41 F43 110.2(11) . .
F44 C41 S38 98.1(9) . .
F42 C41 S38 119.3(11) . .
F43 C41 S38 112.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 1.988(5) .
Cu1 N8 1.988(5) 2_666
Cu1 N1 2.010(4) .
Cu1 N1 2.010(4) 2_666
Cu1 O40 2.725(17) .
Cu1 O35 2.938(17) 1_645
N1 C2 1.319(7) .
N1 C3 1.363(7) .
C2 N3 1.348(7) .
N3 C4 1.351(8) .
N3 C6 1.467(8) .
C3 C4 1.333(9) .
C6 C7 1.471(12) .
N8 C9 1.323(7) .
N8 C12 1.382(7) .
C9 N10 1.323(7) .
N10 C11 1.345(8) .
N10 C13 1.499(8) .
C11 C12 1.366(9) .
C13 C14 1.477(12) .
C15 F17 1.318(9) .
C15 F18 1.319(9) .
C15 F16 1.320(9) .
C15 S19 1.81(4) .
S19 O24 1.40(4) .
S19 O25 1.41(4) .
S19 N22 1.56(3) .
O20 S23 1.38(4) .
O21 S23 1.40(4) .
N22 S23 1.58(4) .
S23 C26 1.87(4) .
C26 F28 1.316(9) .
C26 F29 1.320(9) .
C26 F27 1.322(9) .
C30 F32 1.297(8) .
C30 F33 1.299(8) .
C30 F31 1.299(8) .
C30 S34 1.915(18) .
S34 O35 1.36(2) .
S34 O36 1.414(11) .
S34 N37 1.551(14) .
N37 S38 1.591(13) .
S38 O40 1.436(18) .
S38 O39 1.438(13) .
S38 C41 1.802(18) .
C41 F44 1.297(8) .
C41 F42 1.298(8) .
C41 F43 1.300(8) .
