2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions
Caimac, Nicoleta; Melnic, Elena; Chisca, Diana; Fonari, Marina S.; CrystEngComm 23 (2021) 3099–3108; doi:10.1039/D1CE00313E

data_7242665
_publ_section_title
;
 2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal
 structure with high Z&#x2032;/Z&#x2032;&#x2032; and hydrogen bond numbers
 and Hirshfeld surface analysis of intermolecular interactions
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3099
_journal_page_last               3108
_journal_paper_doi               10.1039/D1CE00313E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C9 H10 N6 O3'
_chemical_formula_weight         250.23
_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           SHELXL-2014/7
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.798(6)
_cell_angle_beta                 85.562(6)
_cell_angle_gamma                77.910(6)
_cell_formula_units_Z            16
_cell_length_a                   10.2977(7)
_cell_length_b                   17.1374(12)
_cell_length_c                   25.7887(18)
_cell_measurement_reflns_used    2002
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.1567
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            28883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90221
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         16474
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.2402
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0010P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             16474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00313e1.cif
_cod_data_source_block           LM_5830
_cod_depositor_comments          'Adding full bibliography for 7242665.cif.'
_cod_database_code               7242665
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              35212
_shelx_hkl_checksum              43001