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_4308635
_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         'C28 H32 F6 N5 P Ru '
_chemical_formula_sum            'C28 H32 F6 N5 P Ru'
_chemical_formula_weight         684.631
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                108.41(2)
_cell_angle_beta                 91.61(2)
_cell_angle_gamma                99.86(2)
_cell_formula_units_Z            4
_cell_length_a                   13.151(5)
_cell_length_b                   14.337(6)
_cell_length_c                   16.066(9)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    297
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      4.076
_cell_volume                     2821(2)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.01097
_diffrn_orient_matrix_UB_12      -0.07668
_diffrn_orient_matrix_UB_13      -0.00190
_diffrn_orient_matrix_UB_21      -0.06867
_diffrn_orient_matrix_UB_22      -0.00381
_diffrn_orient_matrix_UB_23      -0.02961
_diffrn_orient_matrix_UB_31      0.00512
_diffrn_orient_matrix_UB_32      -0.00496
_diffrn_orient_matrix_UB_33      -0.06547
_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       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8622
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.283
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.283
_refine_ls_R_factor_all          0.2597
_refine_ls_R_factor_gt           0.1655
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+3.0000*P+(0.0200P)^2^+0.0000sin\q/\l]
 where P = 0.00000Fo^2^ + 1.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                2245
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048270wsi20041209_051733_3.cif
_cod_data_source_block           2c
_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_cell_volume        2821.(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H32 F6 N5 P Ru '
_cod_database_code               4308635