Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−–based Ionic Liquid of [C2mim][TFSA]
Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki; Physical Chemistry Chemical Physics  (2017) –; doi:10.1039/C7CP06469A

data_7229492
_publ_section_title
;
 Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and
 Acetonitrile in TFSA&#x2212;--based Ionic Liquid of [C2mim][TFSA]
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C7CP06469A
_journal_year                    2017
_chemical_formula_moiety         'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_sum            'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_weight         1087.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.151(5)
_cell_angle_beta                 91.018(3)
_cell_angle_gamma                101.503(5)
_cell_formula_units_Z            1
_cell_length_a                   8.102(2)
_cell_length_b                   10.826(4)
_cell_length_c                   12.605(4)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1025.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             554.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                4028
_reflns_number_total             4687
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cp06469a2.cif
_cod_data_source_block           140228d
_cod_original_cell_volume        1025.7(5)
_cod_database_code               7229492