Bulk-Phase Ion Conduction in Cocrystalline LiCl·N,N-Dimethylformamide: A New Paradigm for Solid Electrolytes Based upon the Pearson Hard‒Soft Acid‒Base Concept
Chinnam, Parameswara R.; Clymer, Rebecca N.; Jalil, Abdel Aziz; Wunder, Stephanie L.; Zdilla, Michael J.; Chemistry of Materials 27 (2015) 5479–; doi:10.1021/acs.chemmater.5b00940

data_4003152
_publ_section_title
;
 Bulk-Phase Ion Conduction in Cocrystalline
 LiCl&#x00B7;N,N-Dimethylformamide: A New Paradigm for Solid Electrolytes
 Based upon the Pearson Hard--Soft Acid--Base Concept
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5479
_journal_paper_doi               10.1021/acs.chemmater.5b00940
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C3 H7 Cl Li N O'
_chemical_formula_sum            'C3 H7 Cl Li N O'
_chemical_formula_weight         115.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.826(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.839(2)
_cell_length_b                   6.390(3)
_cell_length_c                   15.961(7)
_cell_measurement_reflns_used    1126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.337
_cell_measurement_theta_min      2.583
_cell_volume                     588.5(4)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'COSMO (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_molecular_graphics
'SHELXP-2013 (Sheldrick, 2014), ORTEP-3.2 (L.J. Farrugia)'
_computing_publication_material  'APEX2 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.775
_diffrn_reflns_theta_min         2.583
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
4344 Corrected reflections written to file
 Estimated minimum and maximum transmission:  0.6103  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                862
_reflns_number_total             1394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b00940_si_001.cif
_cod_data_source_block           DMF.LiCl
_cod_original_cell_volume        588.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003152
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-3
_shelx_res_checksum              74025
_shelx_hkl_checksum              5421