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_4308634
_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_formula_sum            'C22 H27 F6 N5 O0.5 P Ru'
_chemical_formula_weight         615.53
_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                97.1170(10)
_cell_angle_beta                 95.4670(10)
_cell_angle_gamma                98.5230(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5645(5)
_cell_length_b                   8.7292(5)
_cell_length_c                   18.5882(11)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      32.69
_cell_measurement_theta_min      2.22
_cell_volume                     1354.57(14)
_computing_cell_refinement       'SMART V 5.625'
_computing_data_collection       'SMART V 5.625'
_computing_data_reduction        'SAINT V 6.23C'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.651
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                4129
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048270wsi20041209_051733_2.cif
_cod_data_source_block           1b
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'No' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C22 H27 F6 N5 O0.50 P Ru'
_cod_database_code               4308634
_solved_by                       SimonHO