Synthesis, Photo-, and Electrochemistry of Ruthenium Bis(bipyridine) Complexes Comprising a N-heterocyclic Carbene Ligand
Vivienne Leigh; Wadi Ghattas; Ralte Lalrempuia; Helge Müller-Bunz; Mary T. Pryce; Martin Albrecht; Inorganic Chemistry 52 (2013) 5395–5402; doi:10.1021/ic400347r

data_4334730
_publ_contact_author
;
        Prof. Dr. Martin Albrecht
        School of Chemistry and Chemical Biology
        University College Dublin
        Belfield
        Dublin 4
        Ireland
;
_publ_contact_author_email       martin.albrecht@ucd.ie
_publ_contact_author_fax         '00353 1 716-2501'
_publ_contact_author_phone       '00353 1 716-2504'
_publ_section_title
;
 Synthesis, Photo-, and Electrochemistry of Ruthenium Bis(bipyridine)
 Complexes Comprising a N-heterocyclic Carbene Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5395
_journal_page_last               5402
_journal_paper_doi               10.1021/ic400347r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C19 H23 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C19 H23 Cl F6 N3 P Ru'
_chemical_formula_weight         574.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9352(4)
_cell_length_b                   10.9933(3)
_cell_length_c                   16.9445(4)
_cell_measurement_reflns_used    62708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0708
_cell_measurement_theta_min      3.3511
_cell_volume                     2207.02(11)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113230
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.1317
_exptl_crystal_size_mid          0.0961
_exptl_crystal_size_min          0.0609
_refine_diff_density_max         3.692
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0536P)^2^+3.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6678
_reflns_number_total             8059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic400347r_si_002_2.cif
_cod_data_source_block           alb53
_cod_original_cell_volume        2206.99(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4334730