New Ruthenium(II) Complexes Bearing N-Heterocyclic Carbenes
Baratta, Walter; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Rigo, Pierluigi; Schwarz, Jürgen; Organometallics 21 (2002) 2101–; doi:10.1021/om020053k

data_4076804
_publ_section_title
;
 New Ruthenium(II) Complexes Bearing N-Heterocyclic Carbenes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2101
_journal_paper_doi               10.1021/om020053k
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         ' C26 H39 Cl N2 O Ru '
_chemical_formula_structural     ' {[C5(CH3)5](Cl)Ru(CO)(C6H11)2(C3H2N2)}'
_chemical_formula_sum            'C26 H39 Cl N2 O Ru'
_chemical_formula_weight         532.13
_chemical_name_systematic
;
 unknown 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.56(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.546(1)
_cell_length_b                   21.440(2)
_cell_length_c                   13.931(1)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      9.7
_cell_volume                     2517.1(4)
_computing_cell_refinement       'IPDS (STOE, 1997)'
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'IPDS (STOE, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'IPDS (STOE&CIE)'
_diffrn_measurement_method       'phi-oscillation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35648
_diffrn_reflns_reduction_process
;
 with the IPDS software INTEGRATE 
;
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the decay procedure; IPDS (STOE&Cie))'
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     464
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0604
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                3898
_reflns_number_total             4424
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            om020053k.cif
_cod_data_source_block           SCHC-3069-173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C26 H39 Cl N2 O Ru '
_cod_database_code               4076804