Steric Control at the Wingtip of a Bis-N-Heterocyclic Carbene Ligand: Coordination Behavior and Catalytic Responses of Its Ruthenium Compounds
Saha, Sayantani; Ghatak, Tapas; Saha, Biswajit; Doucet, Henri; Bera, Jitendra K.; Organometallics 31 (2012) 5500–; doi:10.1021/om300469n

data_4078861
_publ_section_title
;
 Steric Control at the Wingtip of a Bis-N-Heterocyclic Carbene Ligand:
 Coordination Behavior and Catalytic Responses of Its Ruthenium Compounds
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5500
_journal_paper_doi               10.1021/om300469n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C30 H47 Cl2 N8 Ru, F6 P'
_chemical_formula_sum            'C30 H47 Cl2 F6 N8 P Ru'
_chemical_formula_weight         836.70
_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                79.363(5)
_cell_angle_beta                 83.911(5)
_cell_angle_gamma                75.643(3)
_cell_formula_units_Z            2
_cell_length_a                   9.255(4)
_cell_length_b                   13.765(4)
_cell_length_c                   15.120(5)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.28
_cell_volume                     1830.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12493
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0736
_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^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                4233
_reflns_number_total             6151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300469n_si_002.cif
_cod_data_source_block           compound2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1830.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078861