2-Amino-5-bromopyrimidinium Chloride
Prince, B. J.; Turnbull, M. M.; Acta Crystallographica Section C 52 (1996) 1843–1844; doi:10.1107/S0108270195016751

data_2005187
_publ_section_title
;
 2-Amino-5-bromopyrimidinium Chloride
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1843
_journal_page_last               1844
_journal_paper_doi               10.1107/S0108270195016751
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C4 H5 Br1 N3 1+, Cl 1-'
_chemical_formula_sum            'C4 H5 Br Cl N3'
_chemical_formula_weight         210.47
_chemical_name_common            '5-BAP hydrochloride'
_chemical_name_systematic
;
 2-Amino-5-bromopyrimidinium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.68(3)
_cell_angle_beta                 102.81(3)
_cell_angle_gamma                103.45(3)
_cell_formula_units_Z            2
_cell_length_a                   5.894(2)
_cell_length_b                   7.234(3)
_cell_length_c                   8.307(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.22
_cell_measurement_theta_min      5.07
_cell_volume                     335.1(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1288
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        14.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.437
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   'refdelf (SHELXS86; Sheldrick, 1990b)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_goodness_of_fit_obs   0.998
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.976
_refine_ls_restrained_S_obs      0.997
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0514P)^2^ + 7.2909P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.318
_refine_ls_wR_factor_obs         0.1365
_reflns_number_observed          847
_reflns_number_total             1160
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ta1066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C4 H5 Br1 Cl1 N3'
_cod_database_code               2005187