Spontaneous aggregation of lithium ion coordination polymers in fluorinated electrolytes for high-voltage batteries.
Malliakas, Christos D.; Leung, Kevin; Pupek, Krzysztof Z.; Shkrob, Ilya A.; Abraham, Daniel P.; Physical chemistry chemical physics : PCCP 18 (2016) 10846–10849; doi:10.1039/c6cp01157h

data_7224778
_publ_section_title
;
 Spontaneous aggregation of lithium ion coordination polymers in
 fluorinated electrolytes for high-voltage batteries.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10846
_journal_page_last               10849
_journal_paper_doi               10.1039/c6cp01157h
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C9 H9 F3 Li O9, F6 P'
_chemical_formula_sum            'C9 H9 F9 Li O9 P'
_chemical_formula_weight         470.07
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-08 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            106444
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.384
_diffrn_reflns_theta_min         1.808
_diffrn_source                   microsource
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_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       'Colorless needle, extremely hygroscopic'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.120
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_exptl_crystal_size_min          0.015
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0456P)^2^+0.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             4527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp01157h2.cif
_cod_data_source_block           PF6_0m
_cod_depositor_comments          'Adding full bibliography for 7224778.cif.'
_cod_original_cell_volume        808.03(9)
_cod_database_code               7224778
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              90506