Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.
Saha, Satyen; Hamaguchi, Hiro-o; The journal of physical chemistry. B 110 (2006) 2777–2781; doi:10.1021/jp053817t

data_1505691
_publ_section_title
;
 Effect of water on the molecular structure and arrangement of
 nitrile-functionalized ionic liquids.
;
_journal_issue                   6
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              2777
_journal_page_last               2781
_journal_paper_doi               10.1021/jp053817t
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C8 H12 I N3 '
_chemical_formula_sum            'C8 H12 I N3'
_chemical_formula_weight         277.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.380(6)
_cell_angle_beta                 87.004(6)
_cell_angle_gamma                75.926(5)
_cell_formula_units_Z            2
_cell_length_a                   7.866(2)
_cell_length_b                   7.928(2)
_cell_length_c                   9.050(2)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     546.4(2)
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_computing_data_collection       CrystalClear
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_diffrn_measured_fraction_theta_full 0.9154
_diffrn_measured_fraction_theta_max 0.9154
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3905
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
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_refine_diff_density_max         0.81
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2295
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_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                0
_reflns_number_total             3905
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp053817tsi20050712_032426.cif
_cod_data_source_block           '__nbmimI'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C8 H12 I N3 '
_cod_database_code               1505691