Ruthenium(II) polypyridyl complexes as carriers for DNA delivery
Satish S. Bhat; Avinash S. Kumbhar; Anupa A. Kumbhar; Ayesha Khan; Peter Lonnecke; Evamarie Hey-Hawkins; Chem.Commun. 47 (2011) 11068–; doi:10.1039/c1cc13863d

data_7106903
_publ_section_title
;
 Ruthenium(II) polypyridyl complexes as carriers for DNA delivery
;
_journal_name_full               Chem.Commun.
_journal_page_first              11068
_journal_paper_doi               10.1039/c1cc13863d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C68 H53 Cl2 N19 O10 Ru'
_chemical_formula_weight         1468.26
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-04-29T17:07:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                117.950(4)
_cell_angle_beta                 100.287(3)
_cell_angle_gamma                103.188(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9989(5)
_cell_length_b                   16.5857(6)
_cell_length_c                   17.2342(7)
_cell_measurement_reflns_used    15659
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3995
_cell_measurement_theta_min      2.9727
_cell_volume                     3246.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
(compiled Jan 29 2010,16:49:25)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
(compiled Jan 29 2010,16:49:25)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
(compiled Jan 29 2010,16:49:25)
;
_computing_molecular_graphics
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0351816
_diffrn_orient_matrix_UB_12      0.0257048
_diffrn_orient_matrix_UB_13      -0.012741
_diffrn_orient_matrix_UB_21      0.034866
_diffrn_orient_matrix_UB_22      -0.0233407
_diffrn_orient_matrix_UB_23      0.0057938
_diffrn_orient_matrix_UB_31      -0.0242962
_diffrn_orient_matrix_UB_32      -0.03853
_diffrn_orient_matrix_UB_33      -0.0473674
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43455
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
(compiled Jan 29 2010,16:49:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                9161
_reflns_number_total             13252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13863d.txt
_cod_data_source_block           x1017fin
_cod_original_cell_volume        3246.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106903