<i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium (<i>E</i>)-quercetinate
Grosu, Ioana-Georgeta; Borodi, Gheorghe; Pop, Mihaela Maria; Acta Crystallographica Section E 68 (2012) o2450–; doi:10.1107/S1600536812031170

data_2235892
_publ_section_title
;
 <i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium
 (<i>E</i>)-quercetinate
;
_journal_coeditor_code           KJ2204
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2450
_journal_paper_doi               10.1107/S1600536812031170
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H31 N2 +, C15 H9 O7 -'
_chemical_formula_moiety         'C14 H31 N2 +, C15 H9 O7 -'
_chemical_formula_sum            'C29 H40 N2 O7'
_chemical_formula_weight         528.63
_chemical_name_common
;
<i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium (<i>E</i>)-quercetinate
;
_chemical_name_systematic
;
<i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4<i>H</i>-1-benzopyran-7-olate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 104.438(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4017(7)
_cell_length_b                   13.1730(5)
_cell_length_c                   19.1961(9)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9267
_cell_measurement_theta_min      3.0866
_cell_volume                     2792.1(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4335
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.566
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4881
_reflns_number_total             6574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2204.cif
_cod_data_source_block           I
_cod_original_cell_volume        2792.1(2)
_cod_database_code               2235892
_cod_database_fobs_code          2235892