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_4079263
_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         'C53 H51 N O8 P2 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H55 Cl4 N O8 P2 Ru'
_chemical_formula_weight         1162.81
_chemical_name_systematic
;
 ? 
;
_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_date             2012-09-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4343(3)
_cell_length_b                   28.1257(5)
_cell_length_c                   15.6486(3)
_cell_measurement_reflns_used    16256
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.7411
_cell_measurement_theta_min      3.627
_cell_volume                     5359.17(19)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega  -63.00   11.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -37.0000 -180.0000 74

2 omega    0.00   40.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000  -30.0000 40

3 omega   85.00  110.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   97.0000   44.0000 25

4 omega   73.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000 -180.0000 49

5 omega    3.00   78.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -77.0000  -30.0000 75

6 omega  -26.00    9.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000    0.0000  120.0000 35

7 omega  -64.00  -16.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000  -30.0000 48

8 omega -133.00  -43.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000    0.0000  120.0000 90

9 omega   39.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -180.0000 31

10 omega   40.00   75.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  120.0000 35

11 omega   49.00   81.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -60.0000 32

12 omega   39.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 31

13 omega   44.00   71.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 27

14 omega   38.00   66.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -150.0000 28

15 omega   38.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 34

16 omega   50.00   75.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -30.0000 25

17 omega   47.00   73.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -90.0000 26

18 omega   85.00  178.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   77.0000 -180.0000 93

19 omega   45.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 27

20 omega   38.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 34

21 omega   37.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 33

22 omega   39.00  141.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  -69.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0204385
_diffrn_orient_matrix_UB_12      0.0508192
_diffrn_orient_matrix_UB_13      0.0363154
_diffrn_orient_matrix_UB_21      -0.0777712
_diffrn_orient_matrix_UB_22      -0.0094483
_diffrn_orient_matrix_UB_23      0.0632886
_diffrn_orient_matrix_UB_31      0.0976029
_diffrn_orient_matrix_UB_32      -0.0181991
_diffrn_orient_matrix_UB_33      0.0691366
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22017
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.96
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.210
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.53638
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0518P)^2^+24.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                8595
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300621x_si_003.cif
_cod_data_source_block           3_revised
_cod_original_cell_volume        5359.18(18)
_cod_database_code               4079263