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_7014773
_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 N8 P Ru, C46 H55 B Cl N6 P Ru '
_chemical_formula_sum            'C92 H110 B2 Cl2 N14 P2 Ru2'
_chemical_formula_weight         1768.54
_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                66.035(2)
_cell_angle_beta                 71.542(3)
_cell_angle_gamma                80.820(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0305(6)
_cell_length_b                   17.8271(7)
_cell_length_c                   21.7559(8)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.60
_cell_volume                     4713.7(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.1561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82026
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7556
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs - bruker 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         21604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                11485
_reflns_number_total             21604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01148G.TXT
_cod_data_source_block           tb_grubbs_tai_0m_cocrystals_6_and_7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014773