Unprecedented Migration of a Methyl Group in 2-(2',6'-Dimethylphenylazo)-4-methylphenol Mediated by Ruthenium
Sumon Nag; Parna Gupta; Ray J. Butcher; Samaresh Bhattacharya; Inorganic Chemistry 43 (2004) 4814–4816; doi:10.1021/ic049494h

data_4311408
_publ_section_title
;
 Unprecedented Migration of a Methyl Group in
 2-(2',6'-Dimethylphenylazo)-4-methylphenol Mediated by Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4814
_journal_page_last               4816
_journal_paper_doi               10.1021/ic049494h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H44 N2 O2 P2 Ru'
_chemical_formula_weight         891.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 102.239(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.566(8)
_cell_length_b                   11.982(4)
_cell_length_c                   20.130(10)
_cell_measurement_temperature    103(2)
_cell_volume                     4376(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22254
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.928069
_exptl_absorpt_correction_T_min  0.725167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'deep green-b'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular p'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00006(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+12.4368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                6522
_reflns_number_total             10318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049494hsi20040419_090602.cif
_cod_data_source_block           bhats2m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311408