Interaction of polypyridyl ruthenium(II) complexes containing non-planar ligands with DNA
Xiong, Ya; He, Xiao-Feng; Zou, Xiao-Hua; Wu, Jian-Zhong; Chen, Xiao-Ming; Ji, Liang-Nian; Li, Run-Hua; Zhou, Jian-Ying; Yu, Kai-Bei; Journal of the Chemical Society, Dalton Transactions  (1999) 19–; doi:10.1039/a806170j

data_7027046
_publ_section_title
;
 Interaction of polypyridyl ruthenium(II) complexes containing non-planar
 ligands with DNA
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              19
_journal_paper_doi               10.1039/a806170j
_journal_year                    1999
_chemical_formula_sum            'C39 H31 Cl3 N8 O10 Ru'
_chemical_formula_weight         979.14
_chemical_name_systematic
;   
   [Ru(bpy)2OCP](ClO4)2.2H2O where bpy= 2,2'-bipyridine;
   OCP=2-(2-chlorophenyl)imidazo[4,5-f]1,10-phenanthroline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.283(2)
_cell_length_b                   16.671(2)
_cell_length_c                   17.596(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.87
_cell_measurement_theta_min      2.83
_cell_volume                     4189.2(9)
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device       'Siemens P4'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   'semi-empirical from psi-scans'
_exptl_crystal_colour            'red prismatic crystal'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6582
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4297
_reflns_number_total             6582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            806170Jsup1.cif
_cod_data_source_block           y500
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7027046