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_7248776
_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         'C17 H13 Cl N3 O4 Re'
_chemical_formula_sum            'C17 H13 Cl N3 O4 Re'
_chemical_formula_weight         544.95
_chemical_name_systematic
;
tricarbonyl-(3,5-dimethylpyrazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-12-03
_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                90
_cell_angle_beta                 95.6676(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.96094(6)
_cell_length_b                   19.9948(2)
_cell_length_c                   11.14750(11)
_cell_measurement_reflns_used    19800
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.2640
_cell_measurement_theta_min      4.4080
_cell_volume                     1765.76(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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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    -30.00  42.00   1.00    1.05    --    0.00  77.00  90.00   72
  2  \w    -26.00  72.00   1.00    1.05    --    0.00  37.00-180.00   98
  3  \w    -69.00  21.00   1.00    1.05    --    0.00 -57.00   0.00   90
  4  \w    -37.00  -3.00   1.00    1.05    --   18.00 122.00  40.20   34
  5  \w    -14.00  14.00   1.00    4.00    --   30.00 103.00  -3.14   28
  6  \w      2.00  30.00   1.00    4.00    --   38.00  88.00 147.71   28
  7  \w     13.00  42.00   1.00    4.00    --   46.00  82.00  -3.72   29
  8  \w     14.00  42.00   1.00    4.00    --   46.00  80.00 149.42   28
  9  \w     14.00  42.00   1.00    4.00    --   46.00  80.00-142.14   28
 10  \w     13.00  42.00   1.00    4.00    --   46.00  82.00 -40.71   29
 11  \w     14.00  42.00   1.00    4.00    --   46.00  80.00  69.25   28
 12  \w     14.00  42.00   1.00    4.00    --   46.00  81.00 -95.11   28
 13  \w     23.00 119.00   1.00    4.00    --   50.00  71.00  53.33   96
 14  \w     27.00 123.00   1.00    4.00    --   54.00  71.00-137.26   96
 15  \w     27.00 111.00   1.00    4.00    --   54.00-125.00-180.00   84
 16  \w    -15.00  75.00   1.00    4.00    --   54.00 -57.00 -90.00   90
 17  \w    -15.00  75.00   1.00    4.00    --   54.00 -57.00-180.00   90
 18  \w     27.00 111.00   1.00    4.00    --   54.00-125.00  60.00   84
 19  \w     33.00 126.00   1.00    4.00    --   58.00  69.00 -92.94   93
 20  \w     31.00 127.00   1.00    4.00    --   58.00  71.00 -51.39   96
 21  \w     31.00 127.00   1.00    4.00    --   58.00  71.00 136.69   96
 22  \w     35.00 131.00   1.00    4.00    --   62.00  71.00  10.15   96
 23  \w     41.00 130.00   1.00    4.00    --   62.00  60.00 125.95   89
 24  \w     45.00 134.00   1.00    4.00    --   66.00  60.00 176.53   89
 25  \w     40.00 135.00   1.00    4.00    --   66.00  70.00 -37.04   95
 26  \w     42.00 134.00   1.00    4.00    --   66.00  68.00  90.67   92
 27  \w     49.00 139.00   1.00    4.00    --   70.00  54.00-145.64   90
 28  \w     49.00 139.00   1.00    4.00    --   70.00  54.00  62.96   90
 29  \w     51.00 141.00   1.00    4.00    --   74.00  64.00-108.34   90
 30  \w     52.00 144.00   1.00    4.00    --   74.00  50.00  21.90   92
 31  \w     53.00 142.00   1.00    4.00    --   74.00  60.00 -75.04   89
 32  \w     58.00 146.00   1.00    4.00    --   78.00  59.00-148.33   88
 33  \w     59.00  86.00   1.00    4.00    --   82.00  43.00-154.63   27
 34  \w     61.00  92.00   1.00    4.00    --   82.00  56.00  48.70   31
 35  \w     57.00  84.00   1.00    4.00    --   82.00  69.00 -28.39   27
 36  \w     65.00  92.00   1.00    4.00    --   86.00  54.00 -32.76   27
 37  \w     64.00 103.00   1.00    4.00    --   86.00  49.00 119.08   39
 38  \w    112.00 158.00   1.00    4.00    --   90.00  71.00-152.60   46
 39  \w     63.00  90.00   1.00    4.00    --   90.00  71.00-152.60   27
 40  \w     76.00 102.00   1.00    4.00    --   98.00  51.00  38.62   26
 41  \w     74.00 117.00   1.00    4.00    --   98.00  68.00 -27.18   43
 42  \w     77.00 102.00   1.00    4.00    --  102.00  70.00 -92.39   25
 43  \w    134.00 176.00   1.00    4.00    --  108.00  63.00 150.00   42
 44  \w     86.00 114.00   1.00    4.00    --  108.00  63.00 150.00   28
 45  \w    134.00 167.00   1.00    4.00    --  108.00  63.00  60.00   33
 46  \w     86.00 131.00   1.00    4.00    --  108.00  63.00  60.00   45
 47  \w     86.00 169.00   1.00    4.00    --  108.00  63.00  90.00   83
 48  \w     37.00  89.00   1.00    4.00    --  108.00 -91.00 150.00   52
 49  \w     37.00 109.00   1.00    4.00    --  108.00-111.00  90.00   72
 50  \w     87.00 175.00   1.00    4.00    --  108.00  63.00  30.00   88
 51  \w    122.00 175.00   1.00    4.00    --  108.00  63.00-120.00   53
 52  \w     86.00 112.00   1.00    4.00    --  108.00  63.00-120.00   26
 53  \w    135.00 163.00   1.00    4.00    --  108.00  63.00 -60.00   28
 54  \w     92.00 126.00   1.00    4.00    --  108.00  63.00 -60.00   34
 55  \w     37.00 107.00   1.00    4.00    --  108.00 -91.00 -30.00   70
 56  \w     87.00 117.00   1.00    4.00    --  108.00  50.00-180.00   30
 57  \w     37.00 104.00   1.00    4.00    --  108.00 -91.00-150.00   67
 58  \w     37.00  84.00   1.00    4.00    --  108.00 -91.00 -90.00   47
 59  \w     86.00 172.00   1.00    4.00    --  108.00  50.00 -30.00   86
 60  \w     87.00 175.00   1.00    4.00    --  108.00  63.00-150.00   88
 61  \w     91.00 118.00   1.00    4.00    --  108.00  50.00 150.00   27
 62  \w     37.00  66.00   1.00    4.00    --  108.00-111.00-150.00   29
 63  \w     77.00 108.00   1.00    4.00    --  108.00-111.00 -30.00   31
 64  \w     43.00  77.00   1.00    4.00    --  108.00 -77.00   0.00   34
 65  \w     37.00  62.00   1.00    4.00    --  108.00-111.00 -30.00   25
 66  \w     86.00 113.00   1.00    4.00    --  108.00  63.00 120.00   27
 67  \w     86.00 112.00   1.00    4.00    --  108.00  50.00  60.00   26
 68  \w    130.00 177.00   1.00    4.00    --  108.00  50.00 -90.00   47
 69  \w    104.00 136.00   1.00    4.00    --  108.00 -77.00   0.00   32
 70  \w     86.00 112.00   1.00    4.00    --  108.00  50.00 -90.00   26
 71  \w     82.00 108.00   1.00    4.00    --  108.00-111.00-150.00   26
 72  \w     87.00 117.00   1.00    4.00    --  108.00  50.00 -60.00   30
 73  \w     86.00 176.00   1.00    4.00    --  108.00  63.00   0.00   90
 74  \w     87.00 114.00   1.00    4.00    --  108.00  50.00-120.00   27
 75  \w     86.00 165.00   1.00    4.00    --  108.00  63.00-180.00   79
 76  \w     86.00 113.00   1.00    4.00    --  108.00  50.00 120.00   27
 77  \w     86.00 115.00   1.00    4.00    --  108.00  50.00   0.00   29
 78  \w     85.00 176.00   1.00    4.00    --  108.00  65.00 126.71   91
;
_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      -0.1801760000
_diffrn_orient_matrix_UB_12      -0.0244543000
_diffrn_orient_matrix_UB_13      -0.0407968000
_diffrn_orient_matrix_UB_21      -0.0632179000
_diffrn_orient_matrix_UB_22      0.0307938000
_diffrn_orient_matrix_UB_23      0.1140203000
_diffrn_orient_matrix_UB_31      -0.0370369000
_diffrn_orient_matrix_UB_32      0.0662398000
_diffrn_orient_matrix_UB_33      -0.0679795000
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.398
_diffrn_reflns_theta_min         4.423
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67911
_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    2.050
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+3.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             3359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           11-re(co)3(ClQ)hdmpz
_cod_original_cell_volume        1765.75(3)
_cod_database_code               7248776
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C17 H13 N3 Cl1 O4 Re1'
_chemical_oxdiff_usercomment     'orange plate, Cu, 100K, 0.06x0.04x0.03'
_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:
 C9(H9), C4(H4), C5(H5), C10(H10), C6(H6), C14(H14)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              22535
_shelx_hkl_checksum              9010
_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.674