Organometallic ruthenium (η6-p-cymene) complexes interfering with quorum sensing and biofilm formation: an anti-infective approach to combat multidrug-resistance in bacteria
Usman, Mohammad; Husain, Fohad Mabood; Khan, Rais Ahmad; Alharbi, Walaa; Alsalme, Ali; Al-Lohedan, Hamad A.; Tabassum, Sartaj; New Journal of Chemistry 45 (2021) 2184–2199; doi:10.1039/D0NJ05068G

data_7060327
_publ_section_title
;
 Organometallic ruthenium (\h6-p-cymene) complexes interfering with quorum
 sensing and biofilm formation: an anti-infective approach to combat
 multidrug-resistance in bacteria
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2184
_journal_page_last               2199
_journal_paper_doi               10.1039/D0NJ05068G
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H23 Cl O4 Ru'
_chemical_formula_sum            'C21 H23 Cl O4 Ru'
_chemical_formula_weight         475.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1970(5)
_cell_length_b                   8.0942(3)
_cell_length_c                   19.7477(8)
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4140
_cell_measurement_theta_min      4.2920
_cell_volume                     1949.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.10a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.10a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.10a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0244
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.8779
_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      0.00  56.00   1.00    4.50    --   11.55  57.00 -90.00   56
  2  \w    -29.00  21.00   1.00    4.50    --   11.55 -19.00 120.00   50
  3  \w    -81.00  -2.00   1.00    4.50    --  -12.80 -38.00-120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7212
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.10a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6214
_exptl_crystal_description       block
_exptl_crystal_F_000             964.0250
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.2715
_refine_diff_density_min         -0.2896
_refine_diff_density_rms         0.0563
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             5.8270
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0462
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0462
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.751
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              23
_reflns_limit_l_min              -21
_reflns_number_gt                2782
_reflns_number_total             3136
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj05068g2.cif
_cod_data_source_block           s_2_mo
_cod_depositor_comments          'Adding full bibliography for 7060327.cif.'
_cod_original_cell_volume        1949.57(13)
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               7060327
_exptl_absorpt_special_details   multi-scan
_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:
 C2(H2), C7(H7), C8(H8), C9(H9), C14(H14), C19(H19), C1(H1), C3(H3)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C5AA(H5Aa,H5Ab,H5Ac), C2AA(H2Aa,H2Ab,H2Ac), C3AA(H3Aa,
 H3Ab,H3Ac)
;
_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
- Detector area scaling
;