<i>N</i>-Benzylethylammonium nitrate: a three-dimensional hydrogen-bonded framework comprising substructures in zero, one and two dimensions
Abonia, Rodrigo; Rengifo, Emerson; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) o645–o647; doi:10.1107/S0108270105031719

data_2015207
_publ_section_title
;
 <i>N</i>-Benzylethylammonium nitrate: a three-dimensional
 hydrogen-bonded framework comprising substructures in zero, one and
 two dimensions
;
_journal_coeditor_code           SK1877
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o645
_journal_page_last               o647
_journal_paper_doi               10.1107/S0108270105031719
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H14 N +, N O3 -'
_chemical_formula_moiety         'C9 H14 N +, N O3 -'
_chemical_formula_sum            'C9 H14 N2 O3'
_chemical_formula_weight         198.22
_chemical_name_systematic
;
N-Benzylethylammonium nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9538(4)
_cell_length_b                   8.9940(6)
_cell_length_c                   18.7484(8)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.15
_cell_volume                     993.37(10)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13128
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.2024P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                1869
_reflns_number_total             2262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1877.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015207
_cod_database_fobs_code          2015207