2-Amino-5-bromopyridinium 2-phenoxyacetate
Dhanabalan, Nallathambi; Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Santhanaraj, K. Joseph; Razak, Ibrahim Abdul; IUCrData 1 (2016) x161939–; doi:10.1107/S2414314616019398

data_1544766
_publ_section_title
;
 2-Amino-5-bromopyridinium 2-phenoxyacetate
;
_journal_coeditor_code           IS5465
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161939
_journal_paper_doi               10.1107/S2414314616019398
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H6 Br N2 +, C8 H7 O3 -'
_chemical_formula_moiety         'C5 H6 Br N2 +, C8 H7 O3 -'
_chemical_formula_sum            'C13 H13 Br N2 O3'
_chemical_formula_weight         325.16
_chemical_name_systematic
;
2-Amino-5-bromopyridinium 2-phenoxyacetate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.69440(10)
_cell_length_b                   8.69440(10)
_cell_length_c                   35.2843(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.34
_cell_volume                     2667.23(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            38666
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  0.6878
_exptl_absorpt_correction_T_min  0.4191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.523
_refine_ls_abs_structure_details
;
Flack (1983), 1324 Fridel pairs
;
_refine_ls_abs_structure_Flack   0.072(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0000P)^2^+4.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2790
_reflns_number_total             3407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is5465sup1.cif
_cod_data_source_block           I
_cod_database_code               1544766
_cod_database_fobs_code          1544766