Cyclometalated Complexes of Ru(II) with 2-Aryl Derivatives of Quinoline and 1,10-Phenanthroline
Céline Bonnefous; Abdellatif Chouai; Randolph P. Thummel; Inorganic Chemistry 40 (2001) 5851–5859; doi:10.1021/ic0102844

data_4320460
_publ_section_title
;
 Cyclometalated Complexes of Ru(II) with 2-Aryl Derivatives of Quinoline
 and 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5851
_journal_page_last               5859
_journal_paper_doi               10.1021/ic0102844
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'C45 H18 D11 N5 Cl Ru +, P F6 -, 1.5 C6 H6, C2 H3 N'
_chemical_formula_sum            'C56 H30 Cl D11 F6 N6 P Ru'
_chemical_formula_weight         1090.50
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.536(1)
_cell_angle_beta                 85.511(2)
_cell_angle_gamma                79.812(1)
_cell_formula_units_Z            2
_cell_length_a                   11.7235(10)
_cell_length_b                   14.5306(12)
_cell_length_c                   14.5725(12)
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      1.47
_cell_volume                     2364.3(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10844
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark carmine'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0024(8)
_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   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.347
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+4.4559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5322
_reflns_number_total             6920
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic0102844_2.cif
_cod_data_source_block           k593
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C56 H30 D11 N6 Cl F6 P Ru'
_cod_database_code               4320460