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_4331901
_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            'C24 H36 Ca F24 N6 O16 S8'
_chemical_formula_weight         1417.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 107.735(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2002(12)
_cell_length_b                   22.447(3)
_cell_length_c                   22.390(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5361.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1553
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
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_exptl_absorpt_coefficient_mu    0.576
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00323(17)
_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   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         11669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051820lsup1.cif
_cod_data_source_block           c:\dokume~1\perfluor\desktop\erdalk~1\ca\new
_cod_original_cell_volume        5361.6(10)
_cod_database_code               4331901