Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang; Acta Crystallographica Section E 71 (2015) o858–o859; doi:10.1107/S2056989015018125

data_2241221
_publ_section_title
;
 Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tripyridinium
 trichloride 2.5-hydrate
;
_journal_coeditor_code           XU5874
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o858
_journal_page_last               o859
_journal_paper_doi               10.1107/S2056989015018125
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C18 H15 N6 3+, 6Cl -, 5H2 O'
_chemical_formula_moiety         'C18 H15 N6 3+, 3(Cl -), 2.5(H2 O)'
_chemical_formula_sum            'C18 H20 Cl3 N6 O2.5'
_chemical_formula_weight         466.75
_chemical_name_systematic
;
4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium
trichloride 2.5-hydrate
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.3100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.60420(10)
_cell_length_b                   14.64470(10)
_cell_length_c                   27.7906(3)
_cell_measurement_reflns_used    15012
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.4880
_cell_measurement_theta_min      2.9760
_cell_volume                     4270.44(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27170
_diffrn_reflns_theta_full        65.613
_diffrn_reflns_theta_max         65.613
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       rod
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+1.0459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                6654
_reflns_number_total             7278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5874sup1.cif
_cod_data_source_block           I
_cod_database_code               2241221
_cod_database_fobs_code          2241221
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.682
_shelx_hkl_checksum              8553
_shelx_res_checksum              98117