Migratory Insertion of the R2P Group into a Nitrogen-Nitrogen Bond - A Novel Type of Rearrangement in Phosphorus-Nitrogen Ligand Chemistry. 3. The Rearrangement of Triphosphinohydrazide Ligand -N(PPh2)-N(PPh2)2 to Triphosphazenide Anion {[(Ph2P-N]2PPh2}- in the Coordination Sphere of Divalent Cobalt and Nickel
Vyacheslav V. Sushev; Natalia V. Belina; Georgy K. Fukin; Yuriy A. Kurskiy; Alexander N. Kornev; Gleb A. Abakumov; Inorganic Chemistry 47 (2008) 2608–2612; doi:10.1021/ic701954k

data_4304463
_publ_contact_author             G.K.Fukin
_publ_contact_author_email       gera@iomc.ras.ru
_publ_section_title
;
Migratory Insertion of the R2P Group into a Nitrogen-Nitrogen Bond - A
Novel Type of Rearrangement in Phosphorus-Nitrogen Ligand Chemistry. 3.
The Rearrangement of Triphosphinohydrazide Ligand -N(PPh2)-N(PPh2)2 to
Triphosphazenide Anion {[(Ph2P-N]2PPh2}- in the Coordination Sphere of
Divalent Cobalt and Nickel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2608
_journal_page_last               2612
_journal_paper_doi               10.1021/ic701954k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C41 H35 N2 Ni P3, C4 H8 O'
_chemical_formula_sum            'C45 H43 N2 Ni O P3'
_chemical_formula_weight         779.43
_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                100.428(1)
_cell_angle_beta                 96.917(1)
_cell_angle_gamma                107.854(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8206(5)
_cell_length_b                   10.1212(5)
_cell_length_c                   20.944(1)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1914.05(16)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11438
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0439P)^2^+1.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                6738
_reflns_number_total             7464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701954k-file004.cif
_cod_data_source_block           cpnim
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C45 H43 N2 Ni1 O1 P3'
_cod_database_code               4304463