Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting Salts for High-Voltage Magnesium Rechargeable Batteries
MANDAI, Toshihiko; Tatesaka, Kenji; Soh, Kenya; Masu, Hyuma; Choudhary, Ashu; Tateyama, Yoshitaka; Ise, Ryuta; Imai, Hiroaki; Takeguchi, Tatsuya; Kanamura, Kiyoshi; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP01400D

data_7232634
_publ_section_title
;
 Modifications in Coordination Structure of Mg[TFSA]2-Based Supporting
 Salts for High-Voltage Magnesium Rechargeable Batteries
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP01400D
_journal_year                    2019
_chemical_formula_sum            'C26 H50 F12 Mg N2 O17 S6'
_chemical_formula_weight         1107.35
_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_update_record
;
2019-04-10 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.544(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5803(8)
_cell_length_b                   16.0637(7)
_cell_length_c                   18.4302(8)
_cell_measurement_reflns_used    20676
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.35
_cell_volume                     4680.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64072
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.127
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0566P)^2^+12.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                8697
_reflns_number_total             12438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp01400d2.cif
_cod_data_source_block           '[Mg(G4)(DPSO2)2][TFSA]2'
_cod_database_code               7232634
_shelx_res_checksum              14166