[Ru(bpy)3]2+Analogues Containing an N-Heterocyclic Carbene Ligand
Ghattas, Wadih; Müller-Bunz, Helge; Albrecht, Martin; Organometallics 29 (2010) 6782–; doi:10.1021/om100925j

data_4067232
_publ_section_title
;
 [Ru(bpy)3]2+Analogues Containing an N-Heterocyclic Carbene Ligand
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6782
_journal_paper_doi               10.1021/om100925j
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C25 H32 Cl F6 N4 P Ru'
_chemical_formula_weight         670.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-16T11:28:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.358(4)
_cell_length_b                   12.9581(17)
_cell_length_c                   19.088(3)
_cell_measurement_reflns_used    67683
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      1.57
_cell_volume                     5530.1(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65577
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.82
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7609
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platey blocks'
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+10.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                10250
_reflns_number_total             11687
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100925j_si_002.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        5530.2(15)
_cod_database_code               4067232