Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.
Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon; Physical chemistry chemical physics : PCCP 14 (2012) 16041–16046; doi:10.1039/c2cp43079g

data_7208838
_publ_section_title
;
 Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the
 thermal phase behavior of protic ionic liquids.
;
_journal_issue                   46
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              16041
_journal_page_last               16046
_journal_paper_doi               10.1039/c2cp43079g
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'Wesley Henderson, USNA'
_chemical_formula_moiety         'C2 H8 N, N O3'
_chemical_formula_sum            'C2 H8 N2 O3'
_chemical_formula_weight         108.10
_chemical_melting_point          287
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             06-01-10
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 112.701(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9045(7)
_cell_length_b                   11.5287(8)
_cell_length_c                   9.9746(7)
_cell_measurement_reflns_used    1436
_cell_measurement_temperature    260
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1050.73(13)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996),XP'
_computing_publication_material
;
CRYSTALS (Betteridge et al., 2003), XCIF, PLATON
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      260
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8674
_diffrn_reflns_reduction_process
;
Merged with SORTAV
R.H. Blessing, (1997) J. Appl Cryst. (1997), 30, 421-426.
;
_diffrn_reflns_theta_full        26.506
_diffrn_reflns_theta_max         27.047
_diffrn_reflns_theta_min         2.229
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method
;
A crystal was grown in a capillary by laser-assisted zone-refinement
at 260 K. Data were first collected at 260 K.
;
_exptl_crystal_size_max          4.00
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9793
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002633
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.31P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1215
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1409
_reflns_number_total             2298
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   3.95
_oxford_diffrn_Wilson_scale      0.20
_oxford_refine_ls_scale          2.39(3)
_oxford_structure_analysis_title '[EtNH3][NO3] in P2(1)/c at 260 K'
_cod_data_source_file            c2cp43079g.txt
_cod_data_source_block           SP60011
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '287 K' was changed to '287' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap/geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7208838