Ru(II)-M(I) (M = Rh and Ir) bimetallic complexes based on a bridging ligand composed of 1,10-phenanthroline and N-heterocyclic carbene: Coordination chemistry and detection property of carbon monoxide
Park, Hee-Jun; Chung, Young Keun; Inorganica Chimica Acta 391 (2012) 105–113; doi:10.1016/j.ica.2012.04.038

data_1507915
_publ_section_title
;
 Ru(II)-M(I) (M = Rh and Ir) bimetallic complexes based on a bridging
 ligand composed of 1,10-phenanthroline and N-heterocyclic carbene:
 Coordination chemistry and detection property of carbon monoxide
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              105
_journal_page_last               113
_journal_paper_doi               10.1016/j.ica.2012.04.038
_journal_volume                  391
_journal_year                    2012
_chemical_formula_sum            'C49 H49 F18 N8 O4 P3 Ru'
_chemical_formula_weight         1349.94
_chemical_name_common            monoRu
_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
_cell_angle_alpha                101.268(2)
_cell_angle_beta                 105.102(2)
_cell_angle_gamma                105.219(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6586(4)
_cell_length_b                   14.2542(5)
_cell_length_c                   17.7669(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3090.6(2)
_computing_molecular_graphics    'ORTEP 3v2'
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20682
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.339
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         13773
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3024
_refine_ls_wR_factor_ref         0.3244
_reflns_number_gt                10942
_reflns_number_total             13773
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2012-391-105-113.cif
_cod_data_source_block           ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3090.60(19)
_cod_database_code               1507915