Bis[1-(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)-3-isopropylimidazolium] pentachlorido(tetrahydrofuran)samarate(III)‒tetrahydrofuran‒toluene (1/1/1)
Wang, Zhiguo; Liu, Siman; Bian, Qinquan; Acta Crystallographica Section E 66 (2010) m683–; doi:10.1107/S1600536810017678

data_2226313
_publ_section_title
;
 Bis[1-(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)-3-isopropylimidazolium]
 pentachlorido(tetrahydrofuran)samarate(III)--tetrahydrofuran--toluene
 (1/1/1)
;
_journal_coeditor_code           VM2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m683
_journal_paper_doi               10.1107/S1600536810017678
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C21 H33 N2 O)2 [Sm Cl5 (C4 H8 O)], C7 H8, C4 H8 O'
_chemical_formula_moiety
'2(C21 H33 N2 O +), C4 H8 Cl5 O Sm 2- , C7 H8 , C4 H8 O'
_chemical_formula_sum            'C57 H90 Cl5 N4 O4 Sm'
_chemical_formula_weight         1222.93
_chemical_melting_point          451
_chemical_name_systematic
;
Bis[1-(3,5-di-<i>tert</i>-butyl-2-hydroxybenzyl)-3-isopropylimidazolium]
pentachlorido(tetrahydrofuran)samarate(III)--teterahydrofuran--toluene (1/1/1)
;
_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                76.954(5)
_cell_angle_beta                 86.077(6)
_cell_angle_gamma                82.789(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2252(11)
_cell_length_b                   17.6968(18)
_cell_length_c                   18.3806(19)
_cell_measurement_reflns_used    13058
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     3211.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32162
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8459
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+1.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                10327
_reflns_number_total             11687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2226313
_cod_database_fobs_code          2226313