Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium–3,5-dinitrobenzoate–quinoline–water (3/3/2/2)
Lynch, Daniel E.; Smith, Graham; Keene, Tony D.; Horton, Peter N.; Acta Crystallographica Section C 72 (2016) 738–742; doi:10.1107/S2053229616014728

data_2020588
_publ_section_title
;
 Crystal structure and hydrogen bonding in the hydrated cocrystalline salt
 tryptaminium--3,5-dinitrobenzoate--quinoline--water (3/3/2/2)
;
_journal_coeditor_code           KY3107
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              738
_journal_page_last               742
_journal_paper_doi               10.1107/S2053229616014728
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'3C10 H13 N2 +, 3C7 H3 N2 O6 -, 2C9 H7 N, 2H2 O'
_chemical_formula_moiety
'3(C10 H13 N2 +), 3(C7 H3 N2 O6 -), 2(C9 H7 N), 2(H2 O)'
_chemical_formula_sum            'C69 H66 N14 O20'
_chemical_formula_weight         1411.36
_chemical_name_common
'tryptaminium 3,5-dinitrobenzoate--quinoline--water (3/3/2/2)'
_chemical_name_systematic
;
Tryptaminium--3,5-dinitrobenzoate--quinoline--water (3/3/2/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
(Dolomanov <i>et al.</i>, 2009)
;
_cell_angle_alpha                80.506(5)
_cell_angle_beta                 88.951(5)
_cell_angle_gamma                70.168(5)
_cell_formula_units_Z            2
_cell_length_a                   14.5210(8)
_cell_length_b                   15.5102(9)
_cell_length_c                   15.6438(9)
_cell_measurement_reflns_used    8180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.94
_cell_volume                     3266.3(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b), and SHELXL97 (Sheldrick, 2008)
within
WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48646
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
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_exptl_absorpt_coefficient_mu    0.107
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_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                4825
_reflns_number_total             11548
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020588.cif.'
_cod_database_code               2020588
_cod_database_fobs_code          2020588