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_1505689
_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 Cl N3 '
_chemical_formula_sum            'C8 H12 Cl N3'
_chemical_formula_weight         185.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.383(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.745(4)
_cell_length_b                   10.993(5)
_cell_length_c                   10.410(5)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    148.1
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_cell_measurement_theta_min      3.0
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_diffrn_measured_fraction_theta_max 0.6685
_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  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1583
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5326
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp053817tsi20050712_032426.cif
_cod_data_source_block           '__nbmimCl'
_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_angle_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 (3
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 Cl N3 '
_cod_database_code               1505689