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_7229493
_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 H18 F12 N8 Ni O8 S4'
_chemical_formula_sum            'C16 H18 F12 N8 Ni O8 S4'
_chemical_formula_weight         865.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_update_record
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.443(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.866(3)
_cell_length_b                   15.203(5)
_cell_length_c                   12.895(5)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.14
_cell_volume                     1675.4(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0602
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28887
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868.00
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.8820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3600
_reflns_number_total             3986
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cp06469a2.cif
_cod_data_source_block           140228c
_cod_original_cell_volume        1675.3(10)
_cod_database_code               7229493