Synthesis, structure, stability and antimicrobial activity of a ruthenium(II) helicate derived from a bis-bidentate "click" pyridyl-1,2,3-triazole ligand
Kumar, Sreedhar V.; Lo, Warrick K.C.; Brooks, Heather J.L.; Crowley, James D.; Inorganica Chimica Acta 425 (2015) 1–6; doi:10.1016/j.ica.2014.10.011

data_1518313
_publ_section_title
;
 Synthesis, structure, stability and antimicrobial activity of a
 ruthenium(II) helicate derived from a bis-bidentate "click"
 pyridyl-1,2,3-triazole ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1016/j.ica.2014.10.011
_journal_volume                  425
_journal_year                    2015
_chemical_formula_sum            'C72 H68 F24 N26 O2 P4 Ru2'
_chemical_formula_weight         2111.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 92.563(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0070(11)
_cell_length_b                   14.6606(12)
_cell_length_c                   26.5700(12)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      3.4610
_cell_volume                     9342.1(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38067
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 Highly disordered solvent dimethylformamide and water
 molecules. The number of electrons is consistent
 with six dimethylformamide and eight water molecules.
;
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0958
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2875
_reflns_number_gt                5287
_reflns_number_total             9706
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            vsk123.cif
_cod_data_source_block           vsk123
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               1518313
_platon_squeeze_void_probe_radius 1.20