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_7711687
_publ_section_title
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 A Ru(ii)-arene-ferrocene complex with promising antibacterial activity
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02696A
_journal_year                    2022
_chemical_formula_moiety         'C22 H24 Cl N2 Ru, F6 P, C3 H6 O'
_chemical_formula_sum            'C25 H30 Cl F6 N2 O P Ru'
_chemical_formula_weight         656.00
_chemical_name_common            'Webb/SM-105  [(cymene)RuCl(NN)][PF6].acetone'
_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   geom
_atom_sites_solution_primary     direct
_audit_update_record
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2022-07-22 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                76.919(5)
_cell_angle_beta                 73.108(5)
_cell_angle_gamma                87.998(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1814(8)
_cell_length_b                   12.3291(11)
_cell_length_c                   12.6542(12)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.4043
_cell_measurement_theta_min      2.4573
_cell_volume                     1334.3(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43026
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'sealed tube'
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0196P)^2^+0.9887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             6226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02696a2.cif
_cod_data_source_block           cgh0308
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               7711687
_shelx_res_checksum              98473