3-Acetylanilinium bromide, nitrate and dihydrogen phosphate: hydrogen-bonding motifs in one, two and three dimensions
Cinčić, Dominik; Kaitner, Branko; Acta Crystallographica Section C 64 (2008) o561–o565; doi:10.1107/S0108270108028771

data_2016804
_publ_section_title
;
 3-Acetylanilinium bromide, nitrate and dihydrogen phosphate:
 hydrogen-bonding motifs in one, two and three dimensions
;
_journal_coeditor_code           GD3241
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o561
_journal_page_last               o565
_journal_paper_doi               10.1107/S0108270108028771
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H10 N O + , Br -'
_chemical_formula_moiety         'C8 H10 N O + , Br -'
_chemical_formula_sum            'C8 H10 Br N O'
_chemical_formula_weight         216.08
_chemical_name_systematic
;
3-acetylanilinium bromide
;
_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                75.239(8)
_cell_angle_beta                 89.253(9)
_cell_angle_gamma                75.757(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0530(4)
_cell_length_b                   9.4145(9)
_cell_length_c                   9.5169(9)
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    295
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     423.74(7)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995),
Mercury (Version 1.4; Macrae <i>et al.</i>, 2006) and POVRay
(Persistence of
Vision Team, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    4.791
_exptl_absorpt_correction_T_max  0.63100
_exptl_absorpt_correction_T_min  0.15527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.094(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                1668
_reflns_number_total             1809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3241.cif
_cod_data_source_block           I
_cod_database_code               2016804
_cod_database_fobs_code          2016804