C−H versus O−H Bond Cleavage Reactions of Bis(2-hydroxyphenyl)phenylamine, PhN(o-C6H4OH)2: Synthesis and Structural Characterization of Mononuclear and Dinuclear Tungsten Aryloxide Complexes Which Exhibit Bidentate, Τridentate, and Tetradentate Coordination Modes
Kelly, Bryte V.; Tanski, Joseph M.; Janak, Kevin E.; Parkin, Gerard; Organometallics 25 (2006) 5839–; doi:10.1021/om060732l

data_4074525
_publ_section_title
;
 C&#x2212;H versus O&#x2212;H Bond Cleavage Reactions of
 Bis(2-hydroxyphenyl)phenylamine, PhN(o-C6H4OH)2:&#x00A0; Synthesis and
 Structural Characterization of Mononuclear and Dinuclear Tungsten
 Aryloxide Complexes Which Exhibit Bidentate, \Tridentate, and
 Tetradentate Coordination Modes
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_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5839
_journal_paper_doi               10.1021/om060732l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C27 H40 N O2 P3 W'
_chemical_formula_weight         687.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9538(7)
_cell_length_b                   24.4189(17)
_cell_length_c                   23.5810(16)
_cell_measurement_temperature    243(2)
_cell_volume                     6883.3(8)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.1413
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45852
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.7200
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00040(6)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                4052
_reflns_number_total             7990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060732lsi20060811_114520.cif
_cod_data_source_block           wcs10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4074525