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_4079266
_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         'C43 H45 N3 O2 P Ru, F6 P'
_chemical_formula_sum            'C43 H45 F6 N3 O2 P2 Ru'
_chemical_formula_weight         912.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.183(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4298(3)
_cell_length_b                   24.7828(6)
_cell_length_c                   13.3653(3)
_cell_measurement_reflns_used    23295
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6318
_cell_measurement_theta_min      3.5639
_cell_volume                     4106.15(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega  -64.00  -39.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -77.0000  -30.0000 25

2 omega   45.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000 -120.0000 27

3 omega  -29.00   30.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -77.0000  -30.0000 59

4 omega  -20.00    6.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000 -120.0000 26

5 omega -121.00  -90.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000 -152.0000  -70.0000 31

6 omega   74.00  101.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000  -90.0000 27

7 omega   -2.00   37.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -37.0000 -180.0000 39

8 omega   77.00  111.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000  150.0000 34

9 omega -124.00  -36.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -77.0000  110.0000 88

10 omega -139.00  -53.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000 -180.0000 86

11 omega   39.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 31

12 omega   37.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 33

13 omega   40.00   65.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   30.0000 25

14 omega   48.00   77.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -120.0000 29

15 omega   37.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  120.0000 35

16 omega   40.00   66.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -180.0000 26

17 omega   44.00   78.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -90.0000 34

18 omega   42.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 30

19 omega   44.00   73.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -60.0000 29

20 omega   80.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   77.0000   30.0000 42

21 omega  150.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   77.0000   30.0000 28

22 omega   37.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 33

23 omega   37.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   60.0000 33

24 omega   52.00  132.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000 -151.0000 80

25 omega   74.00  146.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  -95.0000 72

26 omega  -26.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000  120.0000 98

27 omega  -70.00   30.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -77.0000  -90.0000 100

28 omega -125.00  -25.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  -77.0000 -180.0000 100

29 omega -127.00  -29.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  -37.0000 -120.0000 98

30 omega -134.00  -77.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000 -152.0000   28.0000 57

31 omega -135.00  -98.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -79.0000   69.0000 37

32 omega -133.00  -43.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -58.0000    5.0000 90

33 omega   38.00   94.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000 -121.0000 -172.0000 56

34 omega   40.00   83.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  150.0000 43

35 omega   80.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   77.0000   60.0000 98

36 omega   76.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   25.0000   30.0000 102

37 omega   37.00   60.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000    0.0000 -150.0000 23
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.0856896
_diffrn_orient_matrix_UB_12      0.0397305
_diffrn_orient_matrix_UB_13      -0.044972
_diffrn_orient_matrix_UB_21      -0.062575
_diffrn_orient_matrix_UB_22      -0.0472506
_diffrn_orient_matrix_UB_23      -0.0515354
_diffrn_orient_matrix_UB_31      -0.0646159
_diffrn_orient_matrix_UB_32      -0.0070678
_diffrn_orient_matrix_UB_33      0.0932676
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29571
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.31176
_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    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0447P)^2^+10.0347P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                6812
_reflns_number_total             7306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300621x_si_003.cif
_cod_data_source_block           12
_cod_database_code               4079266