Synthesis, Characterization, and Electrochemistry of Biorelevant Photosensitive Low-Potential Orthometalated Ruthenium Complexes
Alexander D. Ryabov; Ronan Le Lagadec; Hebert Estevez; Ruben A. Toscano; Simon Hernandez; Larissa Alexandrova; Viktoria S. Kurova; Andreas Fischer; Claude Sirlin; Michel Pfeffer; Inorganic Chemistry 44 (2005) 1626–1634; doi:10.1021/ic048270w

data_4308637
_publ_contact_author_address
;
Department of Chemistry
Moscow State University
119899 Moscow
Russia
;
_publ_contact_author_email       ryabov@andrew.cmu.edu
_publ_contact_author_fax         +1(412)268-1061
_publ_contact_author_name        'Alexander D. Ryabov'
_publ_section_title
;
Synthesis, Characterization, and Electrochemistry of Biorelevant
Photosensitive Low-Potential Orthometalated Ruthenium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1626
_journal_page_last               1634
_journal_paper_doi               10.1021/ic048270w
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C46 H32 Cl2 F6 N6 O P Ru2 '
_chemical_formula_sum            'C46 H32 Cl2 F6 N6 O P Ru2'
_chemical_formula_weight         1102.811
_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'
_audit_creation_method           maXus
_cell_angle_alpha                93.533(4)
_cell_angle_beta                 94.226(4)
_cell_angle_gamma                103.916(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5310(11)
_cell_length_b                   12.2622(12)
_cell_length_c                   17.186(2)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    223
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      4.076
_cell_volume                     2344.4(4)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection       KappaCCD
_computing_data_reduction
;
Denzo and Scalepak (Otwinowski & Minor, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01695
_diffrn_orient_matrix_UB_12      0.01178
_diffrn_orient_matrix_UB_13      -0.08731
_diffrn_orient_matrix_UB_21      -0.07511
_diffrn_orient_matrix_UB_22      -0.00923
_diffrn_orient_matrix_UB_23      -0.03715
_diffrn_orient_matrix_UB_31      -0.01234
_diffrn_orient_matrix_UB_32      0.05723
_diffrn_orient_matrix_UB_33      -0.00017
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15064
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+30.1212P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                3399
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048270wsi20041209_051733_5.cif
_cod_data_source_block           global
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H32 Cl2 F6 N6 O P Ru2 '
_cod_database_code               4308637