Bis(methylidene) Complex of Tantalum Supported by a PNP Ligand
Gerber, Laura C. H.; Watson, Lori A.; Parkin, Sean; Weng, Wei; Foxman, Bruce M.; Ozerov, Oleg V.; Organometallics 26 (2007) 4866–; doi:10.1021/om700715s

data_4073897
_publ_section_title
;
 Bis(methylidene) Complex of Tantalum Supported by a PNP Ligand
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4866
_journal_paper_doi               10.1021/om700715s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28 H44 N P2 Ta'
_chemical_formula_sum            'C28 H44 N P2 Ta'
_chemical_formula_weight         637.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 95.836(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5592(2)
_cell_length_b                   9.3509(2)
_cell_length_c                   12.8516(2)
_cell_measurement_reflns_used    38389
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1.00
_cell_volume                     1381.92(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    4.109
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker-Nonius, 2004)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'semi-regular block'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .764
_refine_diff_density_min         -.504
_refine_diff_density_rms         .083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                4636
_reflns_number_total             5013
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om700715s-file003.cif
_cod_data_source_block           Compound4
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4073897