A purple odyssey: synthesis and structure of 3-amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate
Plater, M. John; Harrison, William T. A.; Acta Crystallographica Section E 72 (2016) 604–607; doi:10.1107/S2056989016005107

data_2020463
_publ_section_title
;
 A purple odyssey: synthesis and structure of
 3-amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate
;
_journal_coeditor_code           SJ5497
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              604
_journal_page_last               607
_journal_paper_doi               10.1107/S2056989016005107
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H7 N2 O2, Cl, H2 O'
_chemical_formula_moiety         'C6 H7 N2 O2, Cl, H2 O'
_chemical_formula_sum            'C6 H9 Cl N2 O3'
_chemical_formula_weight         192.60
_chemical_name_systematic
;
3-Amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.4570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3070(7)
_cell_length_b                   14.9614(18)
_cell_length_c                   8.9198(11)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.21
_cell_volume                     840.15(17)
_computing_cell_refinement
;
CrysAlisPro (Rigaku, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3102
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.662
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       rod
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0472P)^2^+1.7994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                2789
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5497sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020463.cif.'
_cod_database_code               2020463
_cod_database_fobs_code          2020463
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              17535
_shelx_res_checksum              2752