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_4003136
_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(C12H24O6)1.5(NiC6S10)(H2O)2
_chemical_formula_sum            'C24 H40 Li Ni O11 S10'
_chemical_formula_weight         890.81
_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                82.6384(7)
_cell_angle_beta                 88.3814(8)
_cell_angle_gamma                69.7873(7)
_cell_formula_units_Z            2
_cell_length_a                   11.5264(8)
_cell_length_b                   12.7009(9)
_cell_length_c                   13.7691(9)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.38
_cell_volume                     1875.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'Bruker SAINT'
_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    'SIR97 (Altomare, A., et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18167
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                6015
_reflns_number_total             6659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03027_si_002.cif
_cod_data_source_block           Li18c6_salt1
_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               4003136