A total loss of innocence: double ortho-metallation of bis(triphenylphosphano)iminium cation, [N(PPh(3))(2)](+), by tris(eta-naphthalene)tantalate(1-).
Sussman, Victor J; Ellis, John E; Chemical communications (Cambridge, England)  (2008) 5642–5644; doi:10.1039/b811320c

data_7103502
_publ_section_title
;
 A total loss of innocence: double ortho-metallation of
 bis(triphenylphosphano)iminium cation, [N(PPh(3))(2)](+), by
 tris(eta-naphthalene)tantalate(1-).
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5642
_journal_page_last               5644
_journal_paper_doi               10.1039/b811320c
_journal_year                    2008
_chemical_formula_moiety         'C49 H47 N O3 P3 Ta, 0.5(C4 H8 O)'
_chemical_formula_sum            'C51 H51 N O3.5 P3 Ta'
_chemical_formula_weight         1007.79
_chemical_name_common            06269
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.490(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5262(12)
_cell_length_b                   20.6848(17)
_cell_length_c                   29.699(2)
_cell_measurement_reflns_used    3353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.25
_cell_volume                     8907.2(13)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            52222
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.825106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10191
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+17.5956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                8282
_reflns_number_total             10191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811320c.txt
_cod_data_source_block           06269m
_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_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C51 H51 N O3.50 P3 Ta'
_cod_database_code               7103502