Synthesis, structural characterization and cytotoxicity of a new proton transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental and computational study
Gholivand, Khodayar; Babaee, Leila Sarmadi; Fallah, Nasrin; Faraghi, Mohammad; Dusek, Michal; Eigner, Vaclav; New Journal of Chemistry 45 (2021) 19755–19763; doi:10.1039/D1NJ03674B

data_7060955
_publ_section_title
;
 Synthesis, structural characterization and cytotoxicity of a new proton
 transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental
 and computational study
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19755
_journal_page_last               19763
_journal_paper_doi               10.1039/D1NJ03674B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C12 H10 O2 P, C9 H10 N5, H2 O'
_chemical_formula_sum            'C21 H22 N5 O3 P'
_chemical_formula_weight         423.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc277q4c
_audit_update_record
;
2021-02-14 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                112.340(3)
_cell_angle_beta                 92.063(2)
_cell_angle_gamma                102.687(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6112(2)
_cell_length_b                   11.4714(3)
_cell_length_c                   11.6361(5)
_cell_measurement_reflns_used    5877
_cell_measurement_temperature    94.98(10)
_cell_measurement_theta_max      74.54
_cell_measurement_theta_min      4.14
_cell_volume                     1028.08(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      94.98
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7686
_diffrn_reflns_theta_full        72.81
_diffrn_reflns_theta_max         74.7
_diffrn_reflns_theta_min         4.14
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
   Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3678
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.68
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    67
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0323
_refine_ls_shift/su_mean         0.0068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                3739
_reflns_number_total             4056
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1nj03674b1.cif
_cod_data_source_block           CO26
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060955.cif.
;
_cod_original_formula_sum        'C21 H22 N5 O3 P1'
_cod_database_code               7060955