Synthesis and crystallographic studies of two new 1,3,5-triazines
Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620002508

data_2021994
_publ_section_title
;
 Synthesis and crystallographic studies of two new 1,3,5-triazines
;
_journal_coeditor_code           SK3746
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620002508
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C11 H9 Cl2 N6 +, Cl -'
_chemical_formula_moiety         'C11 H9 Cl2 N6 +, Cl -'
_chemical_formula_sum            'C11 H9 Cl3 N6'
_chemical_formula_weight         331.59
_chemical_name_systematic
'2-{[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]methyl}-1<i>H</i>-benzimidazol-3-ium chloride'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.006(5)
_cell_angle_beta                 104.543(5)
_cell_angle_gamma                91.138(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1958(5)
_cell_length_b                   8.4184(5)
_cell_length_c                   10.5965(6)
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5930
_cell_measurement_theta_min      3.6250
_cell_volume                     701.43(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
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.3659
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21243
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1929
_reflns_number_total             2455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3746sup1.cif
_cod_data_source_block           pr109_grande2_05072018
_cod_database_code               2021994
_cod_database_fobs_code          2021994
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              39846
_shelx_res_checksum              29359