2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate
Heintz, Katharina; Görls, Helmar; Imhof, Wolfgang; Acta Crystallographica Section E 74 (2018) 341–344; doi:10.1107/S2056989018002347

data_2242379
_publ_section_title
;
 2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate
;
_journal_coeditor_code           ZL2721
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              341
_journal_page_last               344
_journal_paper_doi               10.1107/S2056989018002347
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H9 N2 O +, Br -, H2 O'
_chemical_formula_moiety         'C10 H9 N2 O +, Br -, H2 O'
_chemical_formula_sum            'C10 H11 Br N2 O2'
_chemical_formula_weight         271.12
_chemical_name_systematic
;
2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 91.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.78820(10)
_cell_length_b                   9.2095(2)
_cell_length_c                   20.2485(4)
_cell_measurement_reflns_used    12419
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.012
_cell_volume                     1078.90(4)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12419
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+0.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                2226
_reflns_number_total             2465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2721sup1.cif
_cod_data_source_block           I
_cod_database_code               2242379
_cod_database_fobs_code          2242379
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.882
_shelx_hkl_checksum              97973
_shelx_res_checksum              77346