Crystal structure and Hirshfeld surface analysis of 2-(1<i>H</i>-indol-3-yl)ethanaminium acetate hemihydrate
Rajeswari, Balakrishnan; Santhi, Radhakrishnan; Sivajeyanthi, Palaniyappan; Balasubramani, Kasthuri; Acta Crystallographica Section E 75 (2019) 451–455; doi:10.1107/S2056989019003347

data_2242867
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-(1<i>H</i>-indol-3-yl)ethanaminium acetate hemihydrate
;
_journal_coeditor_code           SU5480
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              451
_journal_page_last               455
_journal_paper_doi               10.1107/S2056989019003347
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H13 N2 +, C2 H3 O2 -, 0.5H2 O'
_chemical_formula_moiety         'C10 H13 N2 +, C2 H3 O2 -, 0.5(H2 O)'
_chemical_formula_sum            'C12 H17 N2 O2.5'
_chemical_formula_weight         229.27
_chemical_name_systematic
;
2-(1<i>H</i>-Indol-3-yl)ethanaminium acetate hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.2760(10)
_cell_angle_beta                 90.1820(10)
_cell_angle_gamma                90.1250(10)
_cell_formula_units_Z            8
_cell_length_a                   10.8328(2)
_cell_length_b                   13.2452(2)
_cell_length_c                   18.1426(3)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      3.58
_cell_volume                     2425.70(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa APEXIII CMOS'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49248
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.626
_diffrn_reflns_theta_min         2.614
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.6703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                6239
_reflns_number_total             9420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5480sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H17 N2 O2.50'
_cod_database_code               2242867
_cod_database_fobs_code          2242867
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              44927
_shelx_res_checksum              98459