Tricarbonyl rhenium(i) complexes with 8-hydroxyquinolines: structural, chemical, antibacterial, and anticancer characteristics
Łyczko, Krzysztof; Pogorzelska, Anna; Częścik, Urszula; Koronkiewicz, Mirosława; Rode, Joanna E.; Bednarek, Elżbieta; Kawęcki, Robert; Węgrzyńska, Karolina; Baraniak, Anna; Milczarek, Małgorzata; Dobrowolski, Jan Cz.; RSC Advances 14 (2024) 18080–18092; doi:10.1039/D4RA03141E

data_7248770
_publ_section_title
;
 Tricarbonyl rhenium(i) complexes with 8-hydroxyquinolines: structural,
 chemical, antibacterial, and anticancer characteristics
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              18080
_journal_page_last               18092
_journal_paper_doi               10.1039/D4RA03141E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C16 H12 N3 O4 Re'
_chemical_formula_sum            'C16 H12 N3 O4 Re'
_chemical_formula_weight         496.49
_chemical_name_systematic
;
tricarbonyl-imidazole-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.939(2)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                93.3929(17)
_cell_formula_units_Z            2
_cell_length_a                   7.37137(15)
_cell_length_b                   8.22667(18)
_cell_length_c                   12.8439(4)
_cell_measurement_reflns_used    14606
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.4500
_cell_measurement_theta_min      3.5690
_cell_volume                     747.38(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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    -69.00  21.00   1.00    1.00    --    0.00 -57.00   0.00   90
  2  \w    -26.00  72.00   1.00    1.00    --    0.00  37.00 -90.00   98
  3  \w    -21.00  30.00   1.00    1.00    --    0.00 -77.00  90.00   51
  4  \w    -21.00  30.00   1.00    1.00    --    0.00 -77.00  60.00   51
  5  \w     33.00 123.00   1.00    1.00    --   54.00  57.00 -60.00   90
  6  \w     31.00 121.00   1.00    1.00    --   54.00  64.00 -20.50   90
  7  \w     33.00 123.00   1.00    1.00    --   54.00  57.00-150.00   90
  8  \w     33.00 123.00   1.00    1.00    --   54.00  57.00  60.00   90
  9  \w     33.00 123.00   1.00    1.00    --   54.00  57.00  30.00   90
 10  \w    -16.00  84.00   1.00    1.00    --   54.00 -77.00-150.00  100
 11  \w     33.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   90
 12  \w     33.00 123.00   1.00    1.00    --   54.00  57.00 -90.00   90
 13  \w     33.00 123.00   1.00    1.00    --   54.00  57.00  90.00   90
 14  \w     33.00 123.00   1.00    1.00    --   54.00  57.00-180.00   90
 15  \w     31.00 121.00   1.00    1.00    --   54.00  64.00 142.04   90
 16  \w      6.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   90
 17  \w     33.00 123.00   1.00    1.00    --   54.00  57.00 120.00   90
 18  \w    -15.00  75.00   1.00    1.00    --   54.00 -57.00  90.00   90
 19  \w     32.00 122.00   1.00    1.00    --   54.00  63.00-122.69   90
 20  \w    -16.00  84.00   1.00    1.00    --   54.00 -77.00   0.00  100
 21  \w     86.00 178.00   1.00    1.00    --  108.00  50.00 -30.00   92
 22  \w     86.00 176.00   1.00    1.00    --  108.00  63.00  60.00   90
 23  \w     86.00 176.00   1.00    1.00    --  108.00  63.00-180.00   90
 24  \w     86.00 176.00   1.00    1.00    --  108.00  63.00 -60.00   90
 25  \w     86.00 178.00   1.00    1.00    --  108.00  50.00-120.00   92
 26  \w     86.00 178.00   1.00    1.00    --  108.00  50.00  30.00   92
 27  \w     87.00 178.00   1.00    1.00    --  108.00  52.00 -38.84   91
 28  \w     86.00 176.00   1.00    1.00    --  108.00  63.00 -90.00   90
 29  \w     36.00 107.00   1.00    1.00    --  108.00 -91.00-180.00   71
 30  \w     36.00 109.00   1.00    1.00    --  108.00-111.00-180.00   73
 31  \w     86.00 176.00   1.00    1.00    --  108.00  63.00 -30.00   90
 32  \w     86.00 178.00   1.00    1.00    --  108.00  50.00-150.00   92
 33  \w     86.00 176.00   1.00    1.00    --  108.00  61.00  73.91   90
 34  \w     86.00 178.00   1.00    1.00    --  108.00  50.00-180.00   92
 35  \w     86.00 178.00   1.00    1.00    --  108.00  50.00 120.00   92
 36  \w     86.00 176.00   1.00    1.00    --  108.00  63.00  90.00   90
 37  \w     36.00 109.00   1.00    1.00    --  108.00-111.00 -60.00   73
 38  \w     86.00 176.00   1.00    1.00    --  108.00  63.00  30.00   90
 39  \w     86.00 178.00   1.00    1.00    --  108.00  50.00   0.00   92
 40  \w     40.00 130.00   1.00    1.00    --  108.00 -63.00 -30.00   90
 41  \w     36.00 107.00   1.00    1.00    --  108.00 -91.00 -30.00   71
 42  \w     82.00 178.00   1.00    1.00    --  108.00  37.00  30.00   96
 43  \w     86.00 176.00   1.00    1.00    --  108.00  63.00-120.00   90
 44  \w     36.00 107.00   1.00    1.00    --  108.00 -91.00  30.00   71
 45  \w    104.00 178.00   1.00    1.00    --  108.00 111.00   0.00   74
 46  \w     86.00 178.00   1.00    1.00    --  108.00  50.00  60.00   92
 47  \w     86.00 176.00   1.00    1.00    --  108.00  63.00 120.00   90
 48  \w     38.00 138.00   1.00    1.00    --  108.00 -77.00  90.00  100
 49  \w     86.00 178.00   1.00    1.00    --  108.00  50.00 -90.00   92
 50  \w     86.00 178.00   1.00    1.00    --  108.00  50.00 150.00   92
 51  \w     86.00 176.00   1.00    1.00    --  108.00  63.00   0.00   90
 52  \w     86.00 176.00   1.00    1.00    --  108.00  63.00 150.00   90
 53  \w     86.00 178.00   1.00    1.00    --  108.00  50.00 -60.00   92
 54  \w     82.00 178.00   1.00    1.00    --  108.00  37.00-120.00   96
 55  \w    -73.00  73.00   1.00    1.00    --    0.00   0.00-120.00  146
 56  \w    -73.00  73.00   1.00    1.00    --    0.00   0.00-150.00  146
 57  \w    -21.00  30.00   1.00    1.00    --    0.00 -77.00 150.00   51
 58  \w    -73.00  73.00   1.00    1.00    --    0.00   0.00-180.00  146
 59  \w     28.00 126.00   1.00    1.00    --   54.00  37.00 -30.00   98
 60  \w     10.00 127.00   1.00    1.00    --   54.00  19.00  60.00  117
 61  \w     33.00 123.00   1.00    1.00    --   54.00  57.00-120.00   90
 62  \w    -19.00 127.00   1.00    1.00    --   54.00   0.00-150.00  146
 63  \w    -19.00 127.00   1.00    1.00    --   54.00   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057453000
_diffrn_orient_matrix_UB_12      -0.1562381000
_diffrn_orient_matrix_UB_13      -0.0007273000
_diffrn_orient_matrix_UB_21      0.1812996000
_diffrn_orient_matrix_UB_22      0.1123493000
_diffrn_orient_matrix_UB_23      0.0253534000
_diffrn_orient_matrix_UB_31      -0.0152574000
_diffrn_orient_matrix_UB_32      0.0281997000
_diffrn_orient_matrix_UB_33      0.1221751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.541
_diffrn_reflns_theta_min         3.580
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             2824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           5-re(co)3(meQ)him
_cod_database_code               7248770
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C16 H12 N3 O4 Re1'
_chemical_oxdiff_usercomment     'orange plate, Cu, 100K, 0.10x0.06x0.02'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C8(H8), C10(H10), C6(H6), C16(H16), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              6682
_shelx_hkl_checksum              15082
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.085
_oxdiff_exptl_absorpt_empirical_full_min 0.769