Heteroleptic Arene Ruthenium Complexes Based onmeso-Substituted Dipyrrins: Synthesis, Structure, Reactivity, and Electrochemical Studies
Mahendra Yadav; Ashish Kumar Singh; Biswajit Maiti; Daya Shankar Pandey; Inorganic Chemistry 48 (2009) 7593–7603; doi:10.1021/ic9000957

data_4302896
_publ_section_title
;
Heteroleptic Arene Ruthenium Complexes Based onmeso-Substituted Dipyrrins:
Synthesis, Structure, Reactivity, and Electrochemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7593
_journal_page_last               7603
_journal_paper_doi               10.1021/ic9000957
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C25 H24 Cl N3 O2 Ru'
_chemical_formula_weight         534.99
_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                108.592(3)
_cell_angle_beta                 101.479(3)
_cell_angle_gamma                109.477(3)
_cell_formula_units_Z            6
_cell_length_a                   14.860(3)
_cell_length_b                   16.732(3)
_cell_length_c                   17.731(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3702.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32947
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.013
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+1.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                9953
_reflns_number_total             12990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000957_si_001_3.cif
_cod_data_source_block           comp3
_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        3702.4(12)
_cod_database_code               4302896