Targeting telomeric G-quadruplexes with the ruthenium(ii) complexes [Ru(bpy)2(ptpn)](2+) and [Ru(phen)2(ptpn)](2+).
Chen, Xiang; Wu, Jing-Heng; Lai, Ying-Wei; Zhao, Rong; Chao, Hui; Ji, Liang-Nian; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4386–4397; doi:10.1039/c3dt32921f

data_7021216
_publ_section_title
;
 Targeting telomeric G-quadruplexes with the ruthenium(ii) complexes
 [Ru(bpy)2(ptpn)](2+) and [Ru(phen)2(ptpn)](2+).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4386
_journal_page_last               4397
_journal_paper_doi               10.1039/c3dt32921f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '[Ru(bpy)(ptpn)][ClO~4~]~2'
_chemical_formula_sum            'C45.67 H30 Cl2 N11.34 O8 Ru'
_chemical_formula_weight         1037.45
_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
_cell_angle_alpha                105.5690(10)
_cell_angle_beta                 110.5420(10)
_cell_angle_gamma                100.1600(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9546(6)
_cell_length_b                   13.7380(6)
_cell_length_c                   14.3046(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2190.70(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       '\w scans'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15951
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1051
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                5626
_reflns_number_total             8363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32921f.txt
_cod_data_source_block           Ru(bpy)(ptpn)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021216