Homoleptic Alkaline Earth Metal Bis(trifluoromethanesulfonyl)imide Complex Compounds Obtained from an Ionic Liquid
Babai, Arash; Mudring, Anja-Verena; Inorganic Chemistry 45 (2006) 3249–3255; doi:10.1021/ic051820l

data_4331902
_publ_section_title
;
 Homoleptic Alkaline Earth Metal Bis(trifluoromethanesulfonyl)imide
 Complex Compounds Obtained from an Ionic Liquid
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3249
_journal_page_last               3255
_journal_paper_doi               10.1021/ic051820l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H18 Ba F18 N4 O12 S6'
_chemical_formula_weight         1106.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3765(5)
_cell_length_b                   25.0429(12)
_cell_length_c                   23.0517(12)
_cell_measurement_temperature    293(2)
_cell_volume                     7144.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            102336
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.4992
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                5989
_reflns_number_total             7984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051820lsup2.cif
_cod_data_source_block           c:\dokume~1\perfluor\desktop\erdalk~1\ba\ab50
_cod_database_code               4331902