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_7248775
_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         'C21 H14 N3 O4 Re, C H4 O'
_chemical_formula_sum            'C22 H18 N3 O5 Re'
_chemical_formula_weight         590.59
_chemical_name_systematic
'tricarbonyl-(5-phenyl-1H-pyrazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I) methanol solvate'
_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             2024-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                74.151(4)
_cell_angle_beta                 77.427(3)
_cell_angle_gamma                72.802(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4449(2)
_cell_length_b                   9.4022(4)
_cell_length_c                   16.3685(7)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.9030
_cell_measurement_theta_min      5.0520
_cell_volume                     1041.18(7)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2020)'
_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_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.398
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    11.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2020)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0391P)^2^+0.8769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3794
_reflns_number_total             3879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           14-re(co)3(q)hphpz-meoh
_cod_database_code               7248775
_shelx_shelxl_version_number     2017/1
_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. Restrained distances
 O5-H5A
 0.85 with sigma of 0.02
 H3-H5A
 2.2 with sigma of 0.02
 N3-H3
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C14(H14), C20(H20), C18(H18), C4(H4), C15(H15), C8(H8),
 C6(H6), C9(H9), C17(H17), C10(H10), C19(H19)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_shelx_res_checksum              63686
_shelx_hkl_checksum              94414
_olex2_submission_special_instructions 'No special instructions were received'