Oxidation of hydroquinones by a (salen)ruthenium(vi) nitrido complex.
Xie, Jianhui; Lo, Po-Kam; Lam, William W. Y.; Man, Wai-Lun; Ma, Li; Yiu, Shek-Man; Lau, Kai-Chung; Lau, Tai-Chu; Chemical communications (Cambridge, England) 52 (2016) 11430–11433; doi:10.1039/c6cc06231h

data_7125032
_publ_section_title
;
 Oxidation of hydroquinones by a (salen)ruthenium(vi) nitrido complex.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11430
_journal_page_last               11433
_journal_paper_doi               10.1039/c6cc06231h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C25 H28 N4 O2 Ru, 2(F3 P0.5)'
_chemical_formula_sum            'C25 H28 F6 N4 O2 P Ru'
_chemical_formula_weight         662.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Jul 02 16:25:27 2015'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.8133(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   30.6243(5)
_cell_length_b                   19.9078(3)
_cell_length_c                   11.58630(18)
_cell_measurement_reflns_used    6935
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.6066
_cell_measurement_theta_min      2.9572
_cell_volume                     6887.83(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   10.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -110.0000   -6.0000 38

  2 omega  -24.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 64

  3 omega  -72.00    9.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   57.0000 -150.0000 81

  4 omega -124.00  -92.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -57.0000 -180.0000 32

  5 omega   73.00   98.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 25

  6 omega   73.00  120.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  150.0000 47

  7 omega   73.00   98.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 25

  8 omega  -10.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000  -90.0000 80

  9 omega  -63.00  -11.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  -60.0000 52

 10 omega   40.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 32

 11 omega   52.00   83.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 31

 12 omega   37.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 35

 13 omega   38.00   64.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -60.0000 26

 14 omega   38.00   65.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 27

 15 omega   54.00   80.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 26

 16 omega   39.00   68.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 29

 17 omega   53.00   89.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 36

 18 omega   37.00   67.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 30

 19 omega   42.00   87.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -150.0000 45

 20 omega   96.00  168.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  120.0000 72

 21 omega   41.00   80.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000    0.0000 39

 22 omega   39.00   69.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 30

 23 omega   49.00   76.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 27

 24 omega   88.00  165.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000    0.0000 77

 25 omega   39.00   68.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0383909000
_diffrn_orient_matrix_UB_12      0.0350542000
_diffrn_orient_matrix_UB_13      -0.0428889000
_diffrn_orient_matrix_UB_21      0.0327961000
_diffrn_orient_matrix_UB_22      -0.0546608000
_diffrn_orient_matrix_UB_23      0.0607439000
_diffrn_orient_matrix_UB_31      -0.0105855000
_diffrn_orient_matrix_UB_32      -0.0421434000
_diffrn_orient_matrix_UB_33      -0.1142190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15986
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+7.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5451
_reflns_number_total             6148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc06231h2.cif
_cod_data_source_block           062915a_xie
_cod_original_cell_volume        6887.8(2)
_cod_database_code               7125032
_cell_oxdiff_angle_alpha         89.946(3)
_cell_oxdiff_angle_beta          102.772(3)
_cell_oxdiff_angle_gamma         90.002(3)
_cell_oxdiff_length_a            30.6191(12)
_cell_oxdiff_length_b            19.9011(8)
_cell_oxdiff_length_c            11.5903(5)
_cell_oxdiff_measurement_reflns_used 6934
_cell_oxdiff_volume              6887.8(5)
_reflns_odcompleteness_completeness 98.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.61