Thermal and Electrochemical Stability of Tetraglyme‒Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability
Terada, Shoshi; Mandai, Toshihiko; Suzuki, Soma; Tsuzuki, Seiji; Watanabe, Katsuya; Kamei, Yutaro; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi; The Journal of Physical Chemistry C 120 (2016) 1353–; doi:10.1021/acs.jpcc.5b09779

data_1542266
_publ_section_title
;
 Thermal and Electrochemical Stability of Tetraglyme--Magnesium
 Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of
 Divalent Cation on Solvate Stability
;
_journal_issue                   3
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1353
_journal_paper_doi               10.1021/acs.jpcc.5b09779
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C14 H22 F12 Mg N2 O13 S4'
_chemical_formula_weight         806.88
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.6900(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1949(8)
_cell_length_b                   8.4085(7)
_cell_length_c                   35.446(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3017.9(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.157
_exptl_absorpt_coefficient_mu    0.470
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+1.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             6832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b09779_si_002.cif
_cod_data_source_block           140411_302a
_cod_depositor_comments          'Adding full bibliography for 1542266.cif.'
_cod_database_code               1542266
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-4
_shelx_res_checksum              40543
_shelx_hkl_checksum              17647