Metal-Templated Hydrogen Bond Donors as “Organocatalysts” for Carbon‒Carbon Bond Forming Reactions: Syntheses, Structures, and Reactivities of 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes
Scherer, Alexander; Mukherjee, Tathagata; Hampel, Frank; Gladysz, John A.; Organometallics 33 (2014) 6709–; doi:10.1021/om500704u

data_4084833
_publ_section_title
;
 Metal-Templated Hydrogen Bond Donors as &#x201C;Organocatalysts&#x201D;
 for Carbon--Carbon Bond Forming Reactions: Syntheses, Structures, and
 Reactivities of 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium
 Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6709
_journal_paper_doi               10.1021/om500704u
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C31 H29 N5 P Ru, C H2 Cl2'
_chemical_formula_sum            'C64 H43 B Cl2 F24 N5 P Ru'
_chemical_formula_weight         1551.78
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2013-12-06
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;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                108.9910(10)
_cell_angle_beta                 100.5070(10)
_cell_angle_gamma                95.2580(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7544(3)
_cell_length_b                   13.9582(3)
_cell_length_c                   19.9118(5)
_cell_measurement_temperature    173.15
_cell_volume                     3251.97(13)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0511
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_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.462
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_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14889
_refine_ls_number_restraints     6
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_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+5.3972P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10987
_reflns_number_total             14889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500704u_si_002.cif
_cod_data_source_block           als04-new
_cod_depositor_comments
'Adding full bibliography for 4084832--4084833.cif.'
_cod_original_cell_volume        3251.96(13)
_cod_database_code               4084833
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.855