Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson; Acta Crystallographica Section E 74 (2018) 944–948; doi:10.1107/S2056989018008307

data_2242531
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
;
_journal_coeditor_code           ZS2400
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              944
_journal_page_last               948
_journal_paper_doi               10.1107/S2056989018008307
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C4 H8 N5 +, C2 Cl3 O2 -, H2 O'
_chemical_formula_moiety         'C4 H8 N5 +, C2 Cl3 O2 -, H2 O'
_chemical_formula_sum            'C6 H10 Cl3 N5 O3'
_chemical_formula_weight         306.54
_chemical_name_systematic
;
2,4-Diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 119.084(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7056(18)
_cell_length_b                   11.9074(9)
_cell_length_c                   10.9562(6)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    293
_cell_measurement_theta_max      55.973
_cell_measurement_theta_min      6.581
_cell_volume                     2474.7(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0270
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9801
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8074
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      1.646
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0984P)^2^+1.9287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2280
_reflns_number_total             3027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2400sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2242531
_cod_database_fobs_code          2242531