The synthesis and antibacterial activity study of ruthenium-based metallodrugs with a membrane-disruptive mechanism against <i>Staphylococcus aureus</i>.
Chen, Yushou; Liu, Lianghong; Wang, Xuerong; Liao, Zhouyuji; Wang, Runbin; Xiong, Yanshi; Cheng, Jianxin; Jiang, Guijuan; Wang, Jintao; Liao, Xiangwen; Dalton transactions (Cambridge, England : 2003) 51 (2022) 14980–14992; doi:10.1039/d2dt01531e

data_7711693
_publ_section_title
;
 The synthesis and antibacterial activity study of ruthenium-based
 metallodrugs with a membrane-disruptive mechanism against
 <i>Staphylococcus aureus</i>.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14980
_journal_page_last               14992
_journal_paper_doi               10.1039/d2dt01531e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C49 H40 N8 Ru, 2(F6 P), C H4 O'
_chemical_formula_sum            'C50 H44 F12 N8 O P2 Ru'
_chemical_formula_weight         1163.94
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.087(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2796(14)
_cell_length_b                   23.099(3)
_cell_length_c                   18.796(3)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.343
_cell_measurement_theta_min      2.175
_cell_volume                     4878.0(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.016
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.1495
_exptl_absorpt_correction_T_min  0.0607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1471 before and 0.1200 after correction.
The Ratio of minimum to maximum transmission is 0.4060.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+8.1768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             8617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01531e2.cif
_cod_data_source_block           1_0m
_cod_original_cell_volume        4878.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711693
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C45(H45), C10(H10), C1(H1), C26(H26), C29(H29), C33(H33), C48(H48),
 C8(H8), C3(H3A), C47(H47), C25(H25), C9(H9), C27(H27), C36(H36), C24(H24),
 C38(H38), C2(H2), C35(H35), C16(H16), C15(H15), C19(H19), C23(H23), C18(H18),
 C41(H41), C21(H21), C39(H39), C22(H22)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C49(H49A,H49B,H49C), C37(H37A,H37B,H37C), C43(H43A,H43B,
 H43C), C50(H50A,H50B,H50C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'