2-Aminoperimidinium Bromide Dihydrate
Baker, S. M.; Baughman, R. G.; Meloan, C. E.; Mumba, P.; Acta Crystallographica Section C 52 (1996) 998–1000; doi:10.1107/S010827019501208X

data_2004713
_publ_section_title
;
 2-Aminoperimidinium Bromide Dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              998
_journal_page_last               1000
_journal_paper_doi               10.1107/S010827019501208X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C11 H10 N3 1+,  Br 1-, 2H2 O'
_chemical_formula_moiety         'C11 H10 N3 1+,  Br 1-, 2H2 O'
_chemical_formula_sum            'C11 H14 Br N3 O2'
_chemical_formula_weight         300.16
_chemical_name_common            '2-Aminoperimidine hydrobromide dihydrate'
_chemical_name_systematic        ?
_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                100.02(3)
_cell_angle_beta                 104.81(2)
_cell_angle_gamma                96.20(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1560(10)
_cell_length_b                   8.599(4)
_cell_length_c                   11.060(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      5.6
_cell_volume                     639.6(4)
_computing_cell_refinement       'P3/P4-PC  Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  'SHELXTL/PC and SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      288(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4501
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        'av. 2.5% in \s(I)'s'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type
'Empirical (6 \y scans, 10\% steps; Siemens, 1991a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             302
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment
;
H atoms riding (included in least-squares refinement with C---H 0.96, O---H
1.00 and N---H 0.90\%A)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0416P)^2^ + 0.1307P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0898
_refine_ls_wR_factor_obs         0.0777
_reflns_number_observed          1720
_reflns_number_total             2266
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1182.cif
_cod_data_source_block           cem03
_cod_database_code               2004713