Efficient DNA Binding by Optically Pure Ruthenium Tris(bipyridyl) Complexes Incorporating Carboxylic Functionalities. Solution and Structural Analysis
Régis Caspar; Léna Musatkina; Alexander Tatosyan; Hani Amouri; Michel Gruselle; Carine Guyard-Duhayon; Raphaël Duval; Christine Cordier; Inorganic Chemistry 43 (2004) 7986–7993; doi:10.1021/ic0494657

data_4312187
_publ_contact_author_address
;                                                                               
Laboratoire de Chimie Inorganique et Mat\'eriaux  Mol\'eculaires,
UMR CNRS 7071, Universit\'e Paris 6, Pierre et Marie Curie,
4 place Jussieu, case 42, 75252 Paris Cedex 05, 
France                                                 
;
_publ_contact_author_email       amouri@ccr.jussieu.fr
_publ_contact_author_fax         '33 (0)1 44 27 38 41'
_publ_contact_author_name        'Hani Amouri'
_publ_contact_author_phone       '33 (0)1 44 27 55 30 83'
_publ_section_title
;
 Efficient DNA Binding by Optically Pure Ruthenium Tris(bipyridyl)
 Complexes Incorporating Carboxylic Functionalities. Solution and
 Structural Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7986
_journal_page_last               7993
_journal_paper_doi               10.1021/ic0494657
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C32 H24 N6 O4 Ru, 2(F6 P), C2 H3 N '
_chemical_formula_sum            'C34 H27 F12 N7 O4 P2 Ru'
_chemical_formula_weight         988.63
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-14-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 110.837(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.354(3)
_cell_length_b                   21.771(4)
_cell_length_c                   20.752(5)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    173
_cell_measurement_theta_max      16
_cell_measurement_theta_min      4
_cell_volume                     7750(3)
_computing_cell_refinement
; 
Dirax/lsq (Duisenberg & Schreurs, 1989-2000)
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
EvalCCD (Duisenberg & Schreurs 1990-2000)
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28883
_diffrn_reflns_theta_full        23.381
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         2.067
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
 DIFABS (Walker & Stuart, 1983) 
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3936.000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.72
_refine_diff_density_min         -2.06
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0650
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         4744
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.001749
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 1.01 0.714 0.634 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1374
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0879
_reflns_limit_h_max              22
_reflns_limit_h_min              -24
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4749
_reflns_number_total             8321
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic0494657si20040426_091634.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7749.8(25)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C34 H27 F12 N7 O4 P2 Ru1 '
_cod_database_code               4312187