LiClO4Electrolyte Solvate Structures
Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G.; The Journal of Physical Chemistry A 108 (2004) 225–; doi:10.1021/jp035836d

data_1506807
_publ_section_title
;
 LiClO4Electrolyte Solvate Structures
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              225
_journal_paper_doi               10.1021/jp035836d
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C8 H20 Cl Li O8'
_chemical_formula_sum            'C8 H20 Cl Li O8'
_chemical_formula_weight         286.63
_chemical_name_common            01392
_chemical_name_systematic        'Lithium perchlorate monoglyme (1:2)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.090(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.147(1)
_cell_length_b                   8.9501(9)
_cell_length_c                   12.378(1)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.80
_cell_volume                     1384.5(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7941
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0459P)^2^+0.8818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1453
_reflns_number_total             1599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp035836dsi20031103_012328.cif
_cod_data_source_block           (G1)2:LiClO4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1506807