Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.; The Journal of Physical Chemistry C 118 (2014) 7781–; doi:10.1021/jp412601x

data_1514242
_publ_section_title
;
 Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA
 and LiTDI
;
_journal_issue                   15
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7781
_journal_paper_doi               10.1021/jp412601x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C4 H N5'
_chemical_formula_weight         119.10
_chemical_name_systematic
; 
HDCTA
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0457(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0001(2)
_cell_length_b                   11.0822(4)
_cell_length_c                   7.5504(2)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.38
_cell_measurement_theta_min      3.27
_cell_volume                     500.81(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17048
_diffrn_reflns_theta_full        39.18
_diffrn_reflns_theta_max         39.18
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0626P)^2^+0.0606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2480
_reflns_number_total             2910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp412601x_si_002.cif
_cod_data_source_block           HDCTA
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-10461/cifs/1514242.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1514242