Optimizing Lithium Ion Conduction through Crown Ether-Based Cylindrical Channels in [Ni(dmit)2]− Salts
Ichihashi, Katsuya; Konno, Daisuke; Date, Takuya; Nishimura, Takumi; Maryunina, Kseniya Yu.; Inoue, Katsuya; Nakaya, Toshimi; Toyoda, Kazuhiro; Tatewaki, Yoko; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Nishihara, Sadafumi; Chemistry of Materials 30 (2018) 7130–; doi:10.1021/acs.chemmater.8b03027

data_4003137
_publ_section_title
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 Optimizing Lithium Ion Conduction through Crown Ether-Based Cylindrical
 Channels in [Ni(dmit)2]&#x2212; Salts
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7130
_journal_paper_doi               10.1021/acs.chemmater.8b03027
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         Li(C10H20O5)1.5(NiC6S10)(H2O)
_chemical_formula_sum            'C21 H32 Li Ni O8.5 S10'
_chemical_formula_weight         806.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                82.8866(13)
_cell_angle_beta                 77.4852(13)
_cell_angle_gamma                86.8376(12)
_cell_formula_units_Z            2
_cell_length_a                   10.6327(4)
_cell_length_b                   12.6385(5)
_cell_length_c                   13.3500(6)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.90
_cell_volume                     1737.14(12)
_computing_cell_refinement       'APEX2 v2014.9 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service V4.2.2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scands'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46510
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.7952
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                5811
_reflns_number_total             8259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03027_si_002.cif
_cod_data_source_block           Li15c5_salt2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4003137