Photophysics, photochemistry and bioimaging application of 8-azapurine derivatives.
Eltyshev, Alexander K.; Agafonova, Irina A.; Minin, Artem S.; Pozdina, Varvara A.; Shevirin, Vadim A.; Slepukhin, Pavel A.; Benassi, Enrico; Belskaya, Nataliya P.; Organic & biomolecular chemistry 19 (2021) 9880–9896; doi:10.1039/d1ob01801a

data_7158338
_publ_section_title
;
 Photophysics, photochemistry and bioimaging application of 8-azapurine
 derivatives.
;
_journal_issue                   45
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9880
_journal_page_last               9896
_journal_paper_doi               10.1039/d1ob01801a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C16 H15 Cl3 N6 O2'
_chemical_formula_sum            'C16 H15 Cl3 N6 O2'
_chemical_formula_weight         429.69
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-03-12
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.573(5)
_cell_angle_beta                 89.013(5)
_cell_angle_gamma                65.020(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9266(5)
_cell_length_b                   8.4539(6)
_cell_length_c                   15.2045(9)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0030
_cell_measurement_theta_min      2.6600
_cell_volume                     921.87(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9555
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -33.00   7.00   1.00   40.00    --  -18.75 -77.00 -60.00   40
  2  \w    -37.00   3.00   1.00   40.00    --  -18.75 -77.00-180.00   40
  3  \w    -37.00   5.00   1.00   40.00    --  -18.75 -77.00  60.00   42
  4  \w    -39.00  32.00   1.00   40.00    --   21.40 -57.00 150.00   71
  5  \w    -41.00  33.00   1.00   40.00    --   21.40 -57.00 -90.00   74
  6  \w    -41.00  30.00   1.00   40.00    --   21.40 -57.00  30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0812221000
_diffrn_orient_matrix_UB_12      0.0797151000
_diffrn_orient_matrix_UB_13      0.0008359000
_diffrn_orient_matrix_UB_21      0.0089808000
_diffrn_orient_matrix_UB_22      0.0160719000
_diffrn_orient_matrix_UB_23      -0.0457761000
_diffrn_orient_matrix_UB_31      -0.0553920000
_diffrn_orient_matrix_UB_32      -0.0445358000
_diffrn_orient_matrix_UB_33      -0.0093861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7218
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.66
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                2746
_reflns_number_total             4521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob01801a2.cif
_cod_data_source_block           exp_1148
_cod_depositor_comments
'Adding full bibliography for 7158337--7158338.cif.'
_cod_original_cell_volume        921.88(10)
_cod_database_code               7158338
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.817