4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate monohydrate
Gainsford, Graeme J.; Ashraf, Mohamed; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section C 67 (2011) o107–o110; doi:10.1107/S0108270111004951

data_2018017
_publ_section_title
;
 4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate
 monohydrate
;
_journal_coeditor_code           LN3147
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o107
_journal_page_last               o110
_journal_paper_doi               10.1107/S0108270111004951
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C5 H7 N2 + , 2C23 H13 O2 - , H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 +), 2(C23 H13 O2 -), H2 O'
_chemical_formula_sum            'C56 H42 N4 O5'
_chemical_formula_weight         850.94
_chemical_name_systematic
;
4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate
monohydrate
;
_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           SHELXL97
_cell_angle_alpha                100.962(2)
_cell_angle_beta                 97.628(2)
_cell_angle_gamma                105.265(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1990(3)
_cell_length_b                   13.9977(6)
_cell_length_c                   17.9153(7)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.34
_cell_volume                     2143.78(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
;
SAINT (Bruker, 2005) and SADABS (Bruker, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41534
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0320P)^2^+1.1299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                6771
_reflns_number_total             7568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3147.cif
_cod_data_source_block           I
_cod_original_cell_volume        2143.78(14)
_cod_database_code               2018017
_cod_database_fobs_code          2018017