Synthesis and antibacterial activity study of ruthenium-based metallodrugs with membrane-disruptive mechanism against Staphylococcus aureus
Chen, Yushou; Liu, Lianghong; Wang, xuerong; Liao, Zhouyuji; Wang, Runbin; Xiong, Yan-Shi; Chen, Jianxin; jiang, guijuan; Wang, Jintao; Liao, Xiangwen; Dalton Transactions  (2022) –; doi:10.1039/D2DT01531E

data_7710948
_publ_section_title
;
 Synthesis and antibacterial activity study of ruthenium-based
 metallodrugs with membrane-disruptive mechanism against Staphylococcus
 aureus
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01531E
_journal_year                    2022
_chemical_formula_sum            'C13 H20 O'
_chemical_formula_weight         192.29
_chemical_name_systematic
; 
2,5,9-cyclododecatrien-1-ylmethanol
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_block_doi                 10.5517/cc5kl09
_audit_creation_method           SHELXL-97
_audit_update_record
;
2001-06-19 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.523(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.706(5)
_cell_length_b                   5.1381(6)
_cell_length_c                   16.688(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      25
_cell_volume                     2371.6(7)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4830
_diffrn_reflns_theta_full        73.97
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        75
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Corinc (Dr\"ager, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1783P)^2^+4.6690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.3602
_refine_ls_wR_factor_ref         0.4129
_reflns_number_gt                2402
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt01531e2.cif
_cod_data_source_block           kr2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710948