Bis(2-amino-5-bromopyridinium) fumarate dihydrate
Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2252–o2253; doi:10.1107/S1600536810030989

data_2227200
_publ_section_title
;
 Bis(2-amino-5-bromopyridinium) fumarate dihydrate
;
_journal_coeditor_code           BT5312
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2252
_journal_page_last               o2253
_journal_paper_doi               10.1107/S1600536810030989
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C5 H6 Br N2 +, C4 H2 O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C5 H6 Br N2 +) , C4 H2 O4 2-, 2H2 O'
_chemical_formula_sum            'C14 H18 Br2 N4 O6'
_chemical_formula_weight         498.14
_chemical_name_systematic
;
Bis(2-amino-5-bromopyridinium) fumarate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.3360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.37170(10)
_cell_length_b                   16.5354(2)
_cell_length_c                   6.78460(10)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.59
_cell_measurement_theta_min      2.56
_cell_volume                     891.50(2)
_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
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15040
_diffrn_reflns_theta_full        35.18
_diffrn_reflns_theta_max         35.18
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.587
_exptl_absorpt_correction_T_max  0.6182
_exptl_absorpt_correction_T_min  0.2705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0265P)^2^+0.2048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                3252
_reflns_number_total             3942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5312.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227200
_cod_database_fobs_code          2227200