Structure and reactivity of [RuII(terpy)(N^N)Cl]Cl complexes. Consequences for biological applications
van Eldik, Rudi; Katafias, Anna; Impert, Olga; Kozakiewicz, Anna; Surdykowski, Andrzej; Chrzanowska, Marta; Brzozowska, Paulina; Franke, Alicja; Puchta, Ralph; Zahl, Achim; Dalton Trans.  (2017) –; doi:10.1039/C7DT01669G

data_7043519
_publ_section_title
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 Structure and reactivity of [RuII(terpy)(N^N)Cl]Cl complexes.
 Consequences for biological applications
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01669G
_journal_year                    2017
_chemical_formula_moiety         'C25 H23 Cl2 N5 O2 Ru'
_chemical_formula_sum            'C25 H23 Cl2 N5 O2 Ru'
_chemical_formula_weight         597.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.75(3)
_cell_angle_beta                 101.21(3)
_cell_angle_gamma                100.51(3)
_cell_formula_units_Z            4
_cell_length_a                   13.585(3)
_cell_length_b                   13.764(3)
_cell_length_c                   14.616(3)
_cell_measurement_reflns_used    17601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.36
_cell_volume                     2565.1(11)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2000)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2000)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12577
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0789
_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^)+(0.0350P)^2^+42.9797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                4443
_reflns_number_total             7319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01669g2.cif
_cod_data_source_block           rutb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2565.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7043519
_solvent_exptl_crystal_recrystallization_method 'anhydrous ethanol'