Controlling Coordination Geometries: Ru-Carbene Complexes with Tetra-NHC Ligands.
Hollering, Manuela; Weiss, Daniel T.; Bitzer, Mario J.; Jandl, Christian; Kühn, Fritz E; Inorganic chemistry 55 (2016) 6010–6017; doi:10.1021/acs.inorgchem.6b00509

data_4347714
_publ_section_title
;
 Controlling Coordination Geometries: Ru-Carbene Complexes with Tetra-NHC
 Ligands.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6010
_journal_page_last               6017
_journal_paper_doi               10.1021/acs.inorgchem.6b00509
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C23 H30 N11 Ru, 3(F6 P), C2 H3 N'
_chemical_formula_sum            'C25 H33 F18 N12 P3 Ru'
_chemical_formula_weight         1037.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                74.185(5)
_cell_angle_beta                 72.066(6)
_cell_angle_gamma                61.928(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8988(16)
_cell_length_b                   11.9529(15)
_cell_length_c                   16.805(2)
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.6089
_cell_measurement_theta_min      2.5777
_cell_volume                     1983.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82274
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.266
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0464P)^2^+3.6564P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                7652
_reflns_number_total             8090
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            ic6b00509_si_002.cif
_cod_data_source_block           compound_1b
_cod_database_code               4347714