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_2021995
_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          '2C19 H18 Cl N9 2+, 4Cl -, 7H2 O'
_chemical_formula_moiety         '2(C19 H18 Cl N9 2+), 4(Cl -), 7(H2 O)'
_chemical_formula_sum            'C38 H45.75 Cl6.04 N18 O7.93'
_chemical_formula_weight         1095.75
_chemical_name_systematic
'Bis(2,2'-{[(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)]bis(methylene)}bis(1<i>H</i>-benzimidazol-3-ium)) tetrachloride heptahydrate'
_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                75.570(3)
_cell_angle_beta                 78.737(3)
_cell_angle_gamma                64.330(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8675(4)
_cell_length_b                   14.1487(5)
_cell_length_c                   16.5184(6)
_cell_measurement_reflns_used    16385
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      25.7620
_cell_measurement_theta_min      3.2490
_cell_volume                     2611.81(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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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  0.0454
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.066
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.7651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                7312
_reflns_number_total             10807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3746sup1.cif
_cod_data_source_block           pr109_solucion2_16082018
_cod_original_cell_volume        2611.82(17)
_cod_database_code               2021995
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              51002
_shelx_res_checksum              23912
_cod_database_fobs_code 2021995