Antimicrobial Properties of Tris(homoleptic) Ruthenium(II) 2-Pyridyl-1,2,3-triazole "Click" Complexes against Pathogenic Bacteria, Including Methicillin-Resistant Staphylococcus aureus (MRSA).
Kumar, Sreedhar V.; Scottwell, Synøve Ø; Waugh, Emily; McAdam, C. John; Hanton, Lyall R.; Brooks, Heather J. L.; Crowley, James D.; Inorganic chemistry 55 (2016) 9767–9777; doi:10.1021/acs.inorgchem.6b01574

data_4348760
_publ_section_title
;
 Antimicrobial Properties of Tris(homoleptic) Ruthenium(II)
 2-Pyridyl-1,2,3-triazole &quot;Click&quot; Complexes against Pathogenic
 Bacteria, Including Methicillin-Resistant Staphylococcus aureus (MRSA).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9767
_journal_page_last               9777
_journal_paper_doi               10.1021/acs.inorgchem.6b01574
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H39 F12 N13 P2 Ru'
_chemical_formula_weight         1140.88
_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   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.281(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3874(3)
_cell_length_b                   13.2879(2)
_cell_length_c                   22.5848(4)
_cell_measurement_reflns_used    11018
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      76.7037
_cell_measurement_theta_min      3.2440
_cell_volume                     4557.38(14)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  copper
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24563
_diffrn_reflns_theta_full        74.00
_diffrn_reflns_theta_max         76.89
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+15.5969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                7994
_reflns_number_total             9386
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01574_si_002.cif
_cod_data_source_block           svk120pf6_mer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348760