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_4079264
_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         'C48 H41 N O2 P2 Ru'
_chemical_formula_sum            'C48 H41 N O2 P2 Ru'
_chemical_formula_weight         826.83
_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                82.761(2)
_cell_angle_beta                 86.015(3)
_cell_angle_gamma                74.412(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2381(3)
_cell_length_b                   12.5884(4)
_cell_length_c                   17.4284(5)
_cell_measurement_reflns_used    10355
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5659
_cell_measurement_theta_min      3.6652
_cell_volume                     1935.34(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_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      173.0
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
1 omega  -28.00   14.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000 -180.0000 42

2 omega   26.00   62.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000 -180.0000 36

3 omega  -67.00  -16.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -47.0000   51.0000 51

4 omega   26.00   79.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -77.0000 -150.0000 53

5 omega   97.00  123.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000   90.0000 26

6 omega   30.00  126.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   37.0000 -120.0000 96

7 omega   77.00  126.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000  150.0000 49

8 omega   87.00  113.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000  -90.0000 26

9 omega   36.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   37.0000  -30.0000 86

10 omega  -10.00   79.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -77.0000   90.0000 89

11 omega -112.00  -86.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000 -150.0000 26

12 omega -129.00  -84.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000  -60.0000 45

13 omega   42.00   69.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -180.0000 27

14 omega   39.00   74.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -47.0000  -20.0000 35

15 omega   44.00   98.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000    0.0000  120.0000 54

16 omega   42.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   60.0000 28

17 omega   41.00   68.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 27

18 omega  122.00  148.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   11.0000 26

19 omega   41.00   76.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  120.0000 35

20 omega   41.00   79.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -47.0000 -128.0000 38

21 omega   41.00   67.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 26

22 omega   42.00   71.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 29

23 omega   37.00   62.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 25

24 omega   47.00  142.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   90.0000 95

25 omega   38.00   64.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 26

26 omega   37.00   62.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 25

27 omega   42.00   83.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -90.0000 41

28 omega   47.00   82.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   60.0000 35

29 omega   40.00   66.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -150.0000 26

30 omega   85.00  111.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000  166.0000 26

31 omega  127.00  178.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000  -30.0000 51

32 omega  105.00  178.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000    0.0000  120.0000 73

33 omega   55.00   83.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000    0.0000 28

34 omega   44.00  127.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000 -125.0000 83

35 omega   42.00   48.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   11.0000 6
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1647925
_diffrn_orient_matrix_UB_12      -0.0243579
_diffrn_orient_matrix_UB_13      -0.0305856
_diffrn_orient_matrix_UB_21      0.030045
_diffrn_orient_matrix_UB_22      -0.1189624
_diffrn_orient_matrix_UB_23      0.0414459
_diffrn_orient_matrix_UB_31      -0.0442281
_diffrn_orient_matrix_UB_32      -0.040012
_diffrn_orient_matrix_UB_33      -0.0727824
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12258
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    4.380
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.62456
_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    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0141P)^2^+10.9721P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                6154
_reflns_number_total             6737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300621x_si_003.cif
_cod_data_source_block           4
_cod_original_cell_volume        1935.36(10)
_cod_database_code               4079264