Nitrate salt of protonated 2-(diethylaminomethyl)phenol
Bouayad, Abdelouahed; Dartiguenave, Michèle; Lamandé, Lydia; El Ghadraoui, El Houssine; Beauchamp, André L.; Acta Crystallographica Section C 55 (1999) 681–683; doi:10.1107/S0108270198014218

data_2008312
_publ_section_title
;
 Nitrate salt of protonated 2-(diethylaminomethyl)phenol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               683
_journal_paper_doi               10.1107/S0108270198014218
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C11 H18 N O + , N O3 -'
_chemical_formula_moiety         'C11 H18 N2 O4'
_chemical_formula_structural     '(C11 H18 N O) N O3'
_chemical_formula_sum            'C11 H18 N2 O4'
_chemical_formula_weight         242.274
_chemical_name_common
;
2-(Diethylaminomethyl)phenol Nitrate
;
_chemical_name_systematic
;
diethyl(2-hydroxybenzyl)ammonium nitrate
;
_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'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0090(13)
_cell_length_b                   15.472(2)
_cell_length_c                   16.216(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(3)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      11.0
_cell_volume                     2511.2(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRC Crystallographic Computer Programs (Ahmed et al., 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX and SHELXL96'
_computing_structure_refinement  SHELXL96
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15341
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.209
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1384
_reflns_number_total             2004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1426.cif
_cod_data_source_block           toul99
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2511.3(5)
_cod_original_formula_sum        'C11 H18 N O, N O3'
_cod_database_code               2008312
_cod_database_fobs_code          2008312