A Ru(ii)-arene-ferrocene complex with promising antibacterial activity
Mensah, Stephen; Rosenthal, Joseph D.; Dagar, Mamta; Brown, Tyson; Mills, Jonathan J.; Hamaker, Christopher G.; Ferrence, Gregory M.; Webb, Michael I.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02696A

data_7711686
_publ_section_title
;
 A Ru(ii)-arene-ferrocene complex with promising antibacterial activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02696A
_journal_year                    2022
_chemical_formula_moiety         'C26 H28 Cl Fe N2 Ru, F6 P'
_chemical_formula_sum            'C26 H28 Cl F6 Fe N2 P Ru'
_chemical_formula_weight         705.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 88.123(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.600(2)
_cell_length_b                   20.872(2)
_cell_length_c                   13.7091(12)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.662
_cell_measurement_theta_min      2.191
_cell_volume                     5319.3(9)
_computing_cell_refinement       'APEX3 & SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
<i>Mercury CSD</i> (Macrae et al., 2020)
;
_computing_publication_material
;
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
 A total of 3672 frames were collected.  
 The total exposure time was 6.12 hours.
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18735
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.116
_diffrn_reflns_theta_min         1.095
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.746342
_exptl_absorpt_correction_T_min  0.673599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3 v2018.7.2 (Bruker, 2018)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone - pentane'
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.321
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         18735
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0424P)^2^+4.9015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16585
_reflns_number_total             18735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02696a2.cif
_cod_data_source_block           MIW20011
_cod_original_cell_volume        5319.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711686
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.674
_shelx_res_checksum              67741