Strong agostic-type interactions in ruthenium benzylidene complexes containing 7-azaindole based scorpionate ligands.
Tsoureas, Nikolaos; Nunn, Joshua; Bevis, Thomas; Haddow, Mairi F.; Hamilton, Alex; Owen, Gareth R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 951–958; doi:10.1039/c0dt01148g

data_7014774
_publ_section_title
;
 Strong agostic-type interactions in ruthenium benzylidene complexes
 containing 7-azaindole based scorpionate ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              951
_journal_page_last               958
_journal_paper_doi               10.1039/c0dt01148g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H55 B Cl N6 P Ru'
_chemical_formula_sum            'C46 H55 B Cl N6 P Ru'
_chemical_formula_weight         870.26
_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                83.130(7)
_cell_angle_beta                 83.887(7)
_cell_angle_gamma                81.991(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6383(13)
_cell_length_b                   12.9075(13)
_cell_length_c                   13.6888(15)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.31
_cell_volume                     2186.2(4)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1098
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74065
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            'dichroic - yellow and green'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
Most likely this is disordered pentane.
;
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         13505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                9979
_reflns_number_total             13505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01148G.TXT
_cod_data_source_block           jn107_Complex_4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014774