Synthesis, Structures, and Photophysical Properties of Ruthenium(II) Quinolinolato Complexes
Xiang, Jing; Lo, Larry Tso-Lun; Leung, Chi-Fai; Yiu, Shek-Man; Ko, Chi-Chiu; Lau, Tai-Chu; Organometallics 31 (2012) 7101–; doi:10.1021/om300621x

data_4079265
_publ_section_title
;
 Synthesis, Structures, and Photophysical Properties of Ruthenium(II)
 Quinolinolato Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7101
_journal_paper_doi               10.1021/om300621x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'C31 H23 N3 O2 P Ru, C24 H20 P, 0.25(C Cl2), O'
_chemical_formula_sum            'C55.25 H45.5 Cl0.5 N3 O3 P2 Ru'
_chemical_formula_weight         980.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                101.879(3)
_cell_angle_beta                 92.797(3)
_cell_angle_gamma                111.000(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5278(5)
_cell_length_b                   13.1009(5)
_cell_length_c                   16.4148(5)
_cell_measurement_reflns_used    14154
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.7408
_cell_measurement_theta_min      3.7192
_cell_volume                     2439.03(17)
_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_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133.0
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
1 omega  -19.00   20.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000 -120.0000 39

2 omega   36.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000 -120.0000 35

3 omega  -65.00  -39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -77.0000   90.0000 26

4 omega  -32.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -77.0000   90.0000 62

5 omega   14.00   41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000 -142.0000  -28.0000 27

6 omega -112.00  -79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  125.0000  120.0000 33

7 omega   97.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  142.0000 -151.0000 27

8 omega  -15.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -37.0000 -180.0000 86

9 omega   79.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   37.0000    0.0000 46

10 omega   37.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   77.0000  -60.0000 88

11 omega  -83.00    6.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000   90.0000 89

12 omega -134.00 -107.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000 -142.0000  151.0000 27

13 omega  -72.00  -16.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   25.0000 -180.0000 56

14 omega -137.00  -57.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000   60.0000 80

15 omega   44.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 28

16 omega   41.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 31

17 omega   41.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000   27.0000 68

18 omega   43.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -180.0000 40

19 omega   88.00  175.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000  -30.0000 87

20 omega   73.00  101.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  141.0000 28

21 omega   38.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000 -170.0000 108

22 omega   40.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 32

23 omega   37.00   67.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 30

24 omega   39.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  141.0000 33

25 omega   38.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -150.0000 26

26 omega   38.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   60.0000 34

27 omega   41.00   67.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -60.0000 26

28 omega   45.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000    0.0000 38

29 omega   88.00  153.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   25.0000  -90.0000 65

30 omega  104.00  131.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000 -180.0000 27

31 omega   40.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 32

32 omega   41.00  105.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  -21.0000 64

33 omega   39.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000   99.0000 70

34 omega  138.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000 -180.0000 40

35 omega   92.00  113.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000  -60.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0210414
_diffrn_orient_matrix_UB_12      -0.0381759
_diffrn_orient_matrix_UB_13      -0.0966232
_diffrn_orient_matrix_UB_21      0.126113
_diffrn_orient_matrix_UB_22      0.0095438
_diffrn_orient_matrix_UB_23      -0.0008673
_diffrn_orient_matrix_UB_31      -0.0363436
_diffrn_orient_matrix_UB_32      -0.1236224
_diffrn_orient_matrix_UB_33      0.005446
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16693
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.70919
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1009
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0607P)^2^+3.5736P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                8090
_reflns_number_total             8596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300621x_si_003.cif
_cod_data_source_block           8
_cod_original_cell_volume        2439.04(15)
_cod_original_formula_sum        'C55.25 H45.50 Cl0.50 N3 O3 P2 Ru'
_cod_database_code               4079265