#------------------------------------------------------------------------------
#$Date: 2024-06-06 04:20:59 +0300 (Thu, 06 Jun 2024) $
#$Revision: 292224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248771
loop_
_publ_author_name
'Łyczko, Krzysztof'
'Pogorzelska, Anna'
'Częścik, Urszula'
'Koronkiewicz, Mirosława'
'Rode, Joanna E.'
'Bednarek, Elżbieta'
'Kawęcki, Robert'
'Węgrzyńska, Karolina'
'Baraniak, Anna'
'Milczarek, Małgorzata'
'Dobrowolski, Jan Cz.'
_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         'C15 H9 Cl N3 O4 Re'
_chemical_formula_sum            'C15 H9 Cl N3 O4 Re'
_chemical_formula_weight         516.90
_chemical_name_systematic
;
tricarbonyl-imidazole-(5-chloroquinolin-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             2023-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.268(3)
_cell_angle_beta                 78.455(4)
_cell_angle_gamma                84.500(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5357(3)
_cell_length_b                   8.1793(3)
_cell_length_c                   12.8369(6)
_cell_measurement_reflns_used    11272
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.6930
_cell_measurement_theta_min      2.4880
_cell_volume                     770.02(6)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2019)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2019)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_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/[σ²(Fo²)+(0.0182P)²+0.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3507
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03141e2.cif
_cod_data_source_block           9-re(co)3(clQ)him
_cod_database_code               7248771
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C13(H13), C5(H5), C4(H4), C15(H15), C10(H10), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.13827(2) 0.25825(2) 0.30815(2) 0.01028(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24120(11) -0.28862(9) -0.09808(6) 0.02006(16) Uani 1 1 d . . . . .
O4 O 0.0180(3) 0.0337(2) 0.30626(16) 0.0121(4) Uani 1 1 d . . . . .
O3 O -0.2079(3) 0.4795(2) 0.29158(18) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.3738(3) 0.0908(3) 0.33360(19) 0.0116(5) Uani 1 1 d . . . . .
C2 C 0.2724(4) 0.4472(4) 0.2937(2) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.0656(4) -0.0397(3) 0.2150(2) 0.0119(6) Uani 1 1 d . . . . .
O2 O 0.3598(3) 0.5591(3) 0.2811(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.0292(4) 0.3099(3) 0.54730(18) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.2182(3) 0.1958(3) 0.1414(2) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.0700(4) 0.2884(3) 0.4575(2) 0.0154(6) Uani 1 1 d . . . . .
N3 N 0.6495(4) 0.0047(3) 0.3565(2) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.1712(4) 0.0428(3) 0.1251(2) 0.0116(6) Uani 1 1 d . . . . .
C6 C 0.3236(4) 0.0678(4) -0.0597(2) 0.0162(6) Uani 1 1 d . . . . .
H6 H 0.361892 0.025079 -0.127972 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2247(4) -0.0281(4) 0.0254(2) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.0730(4) -0.2691(3) 0.1061(2) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.040553 -0.376845 0.100178 0.017 Uiso 1 1 calc R U . . .
C13 C 0.5361(4) 0.1359(4) 0.3381(2) 0.0139(6) Uani 1 1 d . . . . .
H13 H 0.567967 0.246493 0.329409 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3636(4) 0.2218(4) -0.0432(2) 0.0166(6) Uani 1 1 d . . . . .
H5 H 0.427531 0.287760 -0.100207 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1734(4) -0.1891(4) 0.0199(2) 0.0148(6) Uani 1 1 d . . . . .
C4 C 0.3092(4) 0.2826(4) 0.0594(3) 0.0158(6) Uani 1 1 d . . . . .
H4 H 0.338921 0.389435 0.070072 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3853(4) -0.0787(4) 0.3510(2) 0.0156(6) Uani 1 1 d . . . . .
H15 H 0.289092 -0.146640 0.353118 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0173(4) -0.1949(3) 0.2028(2) 0.0138(6) Uani 1 1 d . . . . .
H10 H -0.054917 -0.251982 0.261087 0.017 Uiso 1 1 calc R U . . .
C14 C 0.5554(4) -0.1327(4) 0.3646(2) 0.0167(6) Uani 1 1 d . . . . .
H14 H 0.600499 -0.243576 0.377238 0.020 Uiso 1 1 calc R U . . .
C3 C -0.0755(4) 0.3962(3) 0.2935(2) 0.0141(6) Uani 1 1 d . . . . .
H3 H 0.757(5) 0.007(4) 0.356(3) 0.016(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Re1 N2 82.73(8) . . ?
O4 Re1 N1 76.47(8) . . ?
C2 Re1 O4 171.73(11) . . ?
C2 Re1 N2 92.62(11) . . ?
C2 Re1 N1 96.38(11) . . ?
C2 Re1 C1 88.43(13) . . ?
C2 Re1 C3 89.95(12) . . ?
N1 Re1 N2 85.12(9) . . ?
C1 Re1 O4 98.46(10) . . ?
C1 Re1 N2 91.06(11) . . ?
C1 Re1 N1 173.98(10) . . ?
C3 Re1 O4 95.02(10) . . ?
C3 Re1 N2 176.34(10) . . ?
C3 Re1 N1 97.19(11) . . ?
C3 Re1 C1 86.41(13) . . ?
C11 O4 Re1 114.75(17) . . ?
C13 N2 Re1 125.51(19) . . ?
C13 N2 C15 105.7(2) . . ?
C15 N2 Re1 128.75(19) . . ?
O2 C2 Re1 176.8(3) . . ?
O4 C11 C12 119.5(2) . . ?
O4 C11 C10 122.8(3) . . ?
C10 C11 C12 117.7(3) . . ?
C12 N1 Re1 112.87(18) . . ?
C4 N1 Re1 128.4(2) . . ?
C4 N1 C12 118.7(3) . . ?
O1 C1 Re1 178.6(3) . . ?
C13 N3 C14 107.7(2) . . ?
C13 N3 H3 125(2) . . ?
C14 N3 H3 127(2) . . ?
N1 C12 C11 115.7(3) . . ?
N1 C12 C7 122.1(3) . . ?
C7 C12 C11 122.2(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C12 C7 C6 117.4(3) . . ?
C12 C7 C8 116.8(3) . . ?
C6 C7 C8 125.9(3) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
N2 C13 N3 111.0(3) . . ?
N2 C13 H13 124.5 . . ?
N3 C13 H13 124.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C7 C8 Cl1 119.8(2) . . ?
C9 C8 Cl1 119.0(2) . . ?
C9 C8 C7 121.2(3) . . ?
N1 C4 C5 122.5(3) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N2 C15 H15 125.3 . . ?
C14 C15 N2 109.4(3) . . ?
C14 C15 H15 125.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N3 C14 H14 126.9 . . ?
C15 C14 N3 106.2(3) . . ?
C15 C14 H14 126.9 . . ?
O3 C3 Re1 175.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O4 2.1283(19) . ?
Re1 N2 2.197(2) . ?
Re1 C2 1.903(3) . ?
Re1 N1 2.194(3) . ?
Re1 C1 1.913(3) . ?
Re1 C3 1.908(3) . ?
Cl1 C8 1.741(3) . ?
O4 C11 1.330(4) . ?
O3 C3 1.156(4) . ?
N2 C13 1.324(4) . ?
N2 C15 1.383(4) . ?
C2 O2 1.161(4) . ?
C11 C12 1.423(4) . ?
C11 C10 1.383(4) . ?
O1 C1 1.155(4) . ?
N1 C12 1.376(4) . ?
N1 C4 1.327(4) . ?
N3 C13 1.342(4) . ?
N3 C14 1.371(4) . ?
N3 H3 0.81(4) . ?
C12 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(4) . ?
C6 C5 1.366(4) . ?
C7 C8 1.418(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(4) . ?
C9 C10 1.397(4) . ?
C13 H13 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.415(4) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.355(4) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O3 0.95 2.54 3.296(3) 136.3 1_545 yes
C10 H10 O1 0.95 2.51 3.227(4) 132.5 2_556 yes
N3 H3 O4 0.81(4) 1.97(4) 2.751(3) 161(3) 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O4 C11 C12 -7.2(3) . . . . ?
Re1 O4 C11 C10 172.6(2) . . . . ?
Re1 N2 C13 N3 178.85(19) . . . . ?
Re1 N2 C15 C14 -178.9(2) . . . . ?
Re1 N1 C12 C11 5.9(3) . . . . ?
Re1 N1 C12 C7 -174.1(2) . . . . ?
Re1 N1 C4 C5 175.2(2) . . . . ?
O4 C11 C12 N1 0.7(4) . . . . ?
O4 C11 C12 C7 -179.3(2) . . . . ?
O4 C11 C10 C9 -178.7(3) . . . . ?
N2 C15 C14 N3 0.5(4) . . . . ?
C11 C12 C7 C6 177.6(2) . . . . ?
C11 C12 C7 C8 -2.3(4) . . . . ?
N1 C12 C7 C6 -2.5(4) . . . . ?
N1 C12 C7 C8 177.7(2) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C12 N1 C4 C5 -1.6(4) . . . . ?
C12 C7 C8 Cl1 -177.5(2) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 Cl1 2.7(4) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C6 C5 C4 N1 -0.6(4) . . . . ?
C7 C6 C5 C4 1.4(4) . . . . ?
C13 N2 C15 C14 -0.6(4) . . . . ?
C13 N3 C14 C15 -0.2(4) . . . . ?
C5 C6 C7 C12 0.1(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C4 N1 C12 C11 -176.8(2) . . . . ?
C4 N1 C12 C7 3.2(4) . . . . ?
C15 N2 C13 N3 0.5(3) . . . . ?
C10 C11 C12 N1 -179.1(2) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C10 C9 C8 Cl1 179.3(2) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C14 N3 C13 N2 -0.1(4) . . . . ?
