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_7248768
_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 H14 N3 O4 Re'
_chemical_formula_sum            'C17 H14 N3 O4 Re'
_chemical_formula_weight         510.51
_chemical_name_systematic
;
tricarbonyl-(3,5-dimethylpyrazole)-(quinolin-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             2021-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.549(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1183(2)
_cell_length_b                   20.2662(4)
_cell_length_c                   10.2281(2)
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.1220
_cell_measurement_theta_min      2.0050
_cell_volume                     1674.91(6)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_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 0.943
_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    -42.00   7.00   1.00   10.00    --  -22.92 -77.00 120.00   49
  2  \w    -53.00  21.00   1.00   10.00    --  -22.92  77.00-150.00   74
  3  \w      6.00  94.00   1.00   10.00    --   25.58  57.00  30.00   88
  4  \w    -45.00  70.00   1.00   10.00    --   25.58 -19.00  30.00  115
  5  \w     39.00  79.00   1.00   10.00    --   25.58 178.00  90.00   40
  6  \w      5.00  91.00   1.00   10.00    --   25.58  57.00 120.00   86
  7  \w     22.00  64.00   1.00   10.00    --   25.58 -99.00 150.00   42
;
_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      -0.0747682000
_diffrn_orient_matrix_UB_12      -0.0028608000
_diffrn_orient_matrix_UB_13      -0.0416104000
_diffrn_orient_matrix_UB_21      -0.0458900000
_diffrn_orient_matrix_UB_22      0.0026853000
_diffrn_orient_matrix_UB_23      0.0553285000
_diffrn_orient_matrix_UB_31      -0.0026584000
_diffrn_orient_matrix_UB_32      0.0347935000
_diffrn_orient_matrix_UB_33      -0.0077152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.392
_diffrn_reflns_theta_min         2.010
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49116
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0165P)^2^+1.0251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4529
_reflns_number_total             5186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           3-re(co)3(Q)hdmpz
_cod_original_cell_volume        1674.92(6)
_cod_database_code               7248768
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C17 H14 N3 O4 Re1'
_chemical_oxdiff_usercomment     'yellow block, Mo, 100K, 0.18x0.08x0.05'
_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:
 C14(H14), C4(H4), C10(H10), C6(H6), C5(H5), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              26598
_shelx_hkl_checksum              88444
_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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.742