1-Ethyl-3-methylimidazolium Based Ionic Liquids Containing Cyano Groups: Synthesis, Characterization, and Crystal Structure
Yukihiro Yoshida; Koji Muroi; Akihiro Otsuka; Gunzi Saito; Masahide Takahashi; Toshinobu Yoko; Inorganic Chemistry 43 (2004) 1458–1462; doi:10.1021/ic035045q

data_4310604
_publ_contact_author_address
;
Division of Chemistry, Graduate School of Science, Kyoto University, 
Kyoto, 606-8502, Japan
;
_publ_contact_author_email
;
yoshiday@kuchem.kyoto-u.ac.jp, saito@kuchem.kyoto-u.ac.jp
;
_publ_contact_author_name        'Yukihiro Yoshida, Gunzi Saito'
_publ_section_title
;
 1-Ethyl-3-methylimidazolium Based Ionic Liquids Containing Cyano Groups:
 Synthesis, Characterization, and Crystal Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1458
_journal_page_last               1462
_journal_paper_doi               10.1021/ic035045q
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C8 H11 N4 Ag1       '
_chemical_formula_sum            'C8 H11 Ag N4'
_chemical_formula_weight         271.07
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            8
_cell_length_a                   6.4370(2)
_cell_length_b                   17.745(1)
_cell_length_c                   19.076(1)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      1
_cell_volume                     2178.95(18)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.01237
_diffrn_orient_matrix_UB_12      0.05608
_diffrn_orient_matrix_UB_13      -0.00311
_diffrn_orient_matrix_UB_21      0.14709
_diffrn_orient_matrix_UB_22      -0.00320
_diffrn_orient_matrix_UB_23      0.01660
_diffrn_orient_matrix_UB_31      0.04853
_diffrn_orient_matrix_UB_32      -0.00459
_diffrn_orient_matrix_UB_33      -0.04953
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2532
_diffrn_reflns_theta_max         25.45
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         59.37
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.866
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1666
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.0092
_refine_ls_shift/esd_mean        0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.102
_reflns_number_observed          1666
_reflns_number_total             2114
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            ic035045qsi20030904_111835.cif
_cod_data_source_block           '[EMI][Ag(CN)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 13 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2178.9(2)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C8 H11 N4 Ag1'
_cod_database_code               4310604