Ionic Liquids as Crystallization Media: Weakly-Coordinating Anions Do Coordinate in1∞[Eu(OTf)3(CH3CN)3]
Tang, Sifu; Mudring, Anja-Verena; Crystal Growth & Design 11 (2011) 1437–; doi:10.1021/cg200064n

data_4500650
_publ_section_title
;
 Ionic Liquids as Crystallization Media: Weakly-Coordinating Anions Do
 Coordinate in1\\infty [Eu(OTf)3(CH3CN)3]
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1437
_journal_paper_doi               10.1021/cg200064n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C9 H9 Eu1 F9 N3 O9 S3'
_chemical_formula_sum            'C9 H9 Eu F9 N3 O9 S3'
_chemical_formula_weight         722.37
_chemical_melting_point          decomposition
_chemical_name_common            'Eu(OTf)3 3CH3CN'
_chemical_name_systematic
;
 Europium(III)triflate acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.09(3)
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                91.46(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7335(11)
_cell_length_b                   10.500(2)
_cell_length_c                   19.088(4)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     1134.5(4)
_computing_cell_refinement       'X-Red, Stoe'
_computing_data_collection       'X-Red, Stoe'
_computing_data_reduction        'X-Red, Stoe'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  Stoe-IPDS
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape, Stoe'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3788
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200064n_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9 H9 Eu1 F9 N3 O9 S3'
_cod_database_code               4500650