Homoleptic and heteroleptic N-alkylimidazole zinc(ii)-containing ionic liquids for high current density electrodeposition.
Steichen, Marc; Brooks, Neil R.; Van Meervelt, Luc; Fransaer, Jan; Binnemans, Koen; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12329–12341; doi:10.1039/c4dt00182f

data_7031354
_publ_section_title
;
 Homoleptic and heteroleptic N-alkylimidazole zinc(ii)-containing ionic
 liquids for high current density electrodeposition.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12329
_journal_page_last               12341
_journal_paper_doi               10.1039/c4dt00182f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H36 N12 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C28 H36 F12 N14 O8 S4 Zn'
_chemical_formula_weight         1118.32
_chemical_melting_point          338
_chemical_name_systematic
;
hexakis(N-methylimidazole) zinc(II) bis(trifluoromethylsulfony)limide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4412(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.18271(10)
_cell_length_b                   20.1947(3)
_cell_length_c                   27.0549(3)
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.0280
_cell_volume                     4466.69(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8510
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0281890000
_diffrn_orient_matrix_UB_12      -0.0311891000
_diffrn_orient_matrix_UB_13      -0.0088985000
_diffrn_orient_matrix_UB_21      0.0629234000
_diffrn_orient_matrix_UB_22      -0.0159604000
_diffrn_orient_matrix_UB_23      0.0143688000
_diffrn_orient_matrix_UB_31      -0.0526682000
_diffrn_orient_matrix_UB_32      -0.0023768000
_diffrn_orient_matrix_UB_33      0.0200796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22708
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.76
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0293
_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/[\s^2^(Fo^2^)+(0.0252P)^2^+2.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                9031
_reflns_number_total             10303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00182f2.cif
_cod_data_source_block           nrb121
_cod_depositor_comments
'Adding full bibliography for 7031354--7031358.cif.'
_cod_original_cell_volume        4466.69(9)
_cod_database_code               7031354
_chemical_oxdiff_formula         'Zn C4 F12 S4 O8 N2 C24 H36 N12'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) H6E(0.5) H6F(0.5) H36A(0.5)
 H36B(0.5) H36C(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C32(H32), C4(H4), C14(H14), C16(H16), C8(H8), C5(H5),
 C2(H2), C17(H17), C29(H29), C26(H26), C35(H35), C23(H23), C22(H22), C34(H34),
 C28(H28), C20(H20)
3.b Disordered Me refined with riding coordinates:
 C6(H6A,H6B,H6C,H6D,H6E,H6F), C36(H36A,H36B,H36C,H36D,H36E,H36F)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C)
;