1,3-Diisopropylimidazolium bis(cyclooctatetraenyl)erbate(III)
Jones, Peter G.; Hrib, Cristian G.; Panda, Tarun K.; Tamm, Matthias; Acta Crystallographica Section E 63 (2007) m2059–m2060; doi:10.1107/S1600536807030899

data_2214535
_publ_section_title
;
 1,3-Diisopropylimidazolium bis(cyclooctatetraenyl)erbate(III)
;
_journal_coeditor_code           BT2409
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2059
_journal_page_last               m2060
_journal_paper_doi               10.1107/S1600536807030899
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C11 H21 N2) [Er (C8 H8)2]'
_chemical_formula_moiety         'C11 H21 N2 +, C16 H16 Er -'
_chemical_formula_sum            'C27 H37 Er N2'
_chemical_formula_weight         556.85
_chemical_name_systematic
;
1,3-Diisopropylimidazolium bis(cyclooctatetraenyl)erbate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.100(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7879(12)
_cell_length_b                   8.7333(8)
_cell_length_c                   21.531(2)
_cell_measurement_reflns_used    7131
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2398.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46432
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.6389
_exptl_absorpt_correction_T_min  0.3901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0093P)^2^+2.7708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                6213
_reflns_number_total             7325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2409.cif
_cod_data_source_block           I
_cod_original_cell_volume        2398.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214535
_cod_database_fobs_code          2214535