Tris(1-ethyl-3-methylimidazolium) hexachlorolanthanate
Matsumoto, Kazuhiko; Tsuda, Tetsuya; Nohira, Toshiyuki; Hagiwara, Rika; Ito, Yasuhiko; Tamada, Osamu; Acta Crystallographica Section C 58 (2002) m186–m187; doi:10.1107/S0108270101020601

data_2012542
_publ_section_title
;
 Tris(1-ethyl-3-methylimidazolium) hexachlorolanthanate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S0108270101020601
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[LaCl6(C6 H11 N2)2]'
_chemical_formula_moiety
;
(C6 N2 H11 +)3, (La Cl6 3-)
;
_chemical_formula_sum            'C18 H33 Cl6 La N6'
_chemical_formula_weight         685.11
_chemical_name_systematic
;
Tris(1-ethyl-3-methylimidazolium) hexachlorolanthanate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4600(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.56600(10)
_cell_length_b                   12.66400(10)
_cell_length_c                   15.0460(2)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      1.31
_cell_volume                     2965.89(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor 1997)
;
_computing_data_collection       'KappaCCD (Nonius, 1997)'
_computing_data_reduction
;
DENZO-SMN
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altmare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0393
_diffrn_reflns_av_sigmaI/netI    .0189
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71635
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.029
_exptl_absorpt_correction_T_min  .967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .644
_refine_diff_density_min         -.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          .0709
_refine_ls_R_factor_gt           .0479
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+5.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0707
_refine_ls_wR_factor_ref         .0861
_reflns_number_gt                5505
_reflns_number_total             6823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012542
_cod_database_fobs_code          2012542