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_4074522
_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
;
_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            'C42 H87 N O2 P8 W2'
_chemical_formula_weight         1253.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                83.5230(10)
_cell_angle_beta                 82.4950(10)
_cell_angle_gamma                76.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2456(6)
_cell_length_b                   16.1291(10)
_cell_length_c                   17.4406(10)
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.26
_cell_volume                     2765.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    4.418
_exptl_absorpt_correction_T_max  0.4719
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         12540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                9243
_reflns_number_total             12540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060732lsi20060811_114427.cif
_cod_data_source_block           w2no2s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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      P-1
_cod_database_code               4074522