6<i>H</i>-Dipyrido[1,2-<i>a</i>:2',1'-<i>d</i>][1,3,5]triazin-5-ium bromide monohydrate
Jiang, Xian-Wu; Zhang, Heng-Qiang; Sun, Zhuo-Dong; Shan, Yong-Kui; IUCrData 1 (2016) x160180–; doi:10.1107/S2414314616001802

data_1542507
_publ_section_title
;
 6<i>H</i>-Dipyrido[1,2-<i>a</i>:2',1'-<i>d</i>][1,3,5]triazin-5-ium
 bromide monohydrate
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160180
_journal_paper_doi               10.1107/S2414314616001802
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H10 N3 +, Br -, H2 O'
_chemical_formula_moiety         'C11 H10 N3 +, Br -, H2 O'
_chemical_formula_sum            'C11 H12 Br N3 O'
_chemical_formula_weight         282.14
_chemical_name_systematic
;
6<i>H</i>-Dipyrido[1,2-<i>a</i>:2',1'-<i>d</i>][1,3,5]triazin-5-ium 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 95.354(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4965(5)
_cell_length_b                   11.9528(10)
_cell_length_c                   17.7702(18)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.30
_cell_volume                     1162.38(19)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>XCIF</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12145
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0350P)^2^+0.0521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1446
_reflns_number_total             1995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542507.cif.'
_cod_database_code               1542507
_cod_database_fobs_code          1542507
_shelx_hkl_checksum              12172
_shelx_res_checksum              398