Tris(1-ethyl-3-methylimidazolium) hexabromidoeuropate(III)
Pellens, Michael; Thijs, Ben; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Nockemann, Peter; Acta Crystallographica Section E 64 (2008) m945–; doi:10.1107/S1600536808018382

data_2218711
_publ_section_title
;
 Tris(1-ethyl-3-methylimidazolium) hexabromidoeuropate(III)
;
_journal_coeditor_code           HG2399
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m945
_journal_paper_doi               10.1107/S1600536808018382
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C6 H11 N2)3 [Eu1 Br6]'
_chemical_formula_moiety         '3C6 H11 N2 + , Br6 Eu 3-'
_chemical_formula_sum            'C18 H33 Br6 Eu N6'
_chemical_formula_weight         964.87
_chemical_name_systematic
;
Tris(1-ethyl-3-methylimidazolium) hexabromidoeuropate(III)
;
_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           'CrysAlis RED (2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7650(10)
_cell_length_b                   12.7290(10)
_cell_length_c                   14.9200(10)
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0867
_cell_measurement_theta_min      3.0089
_cell_volume                     2994.0(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3310
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    10.120
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                5043
_reflns_number_total             7019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2399.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218711
_cod_database_fobs_code          2218711