Synthesis, Structure, and Reactivity of Tantalum and Tungsten Homoenolate Complexes
Tsurugi, Hayato; Ohno, Takashi; Yamagata, Tsuneaki; Mashima, Kazushi; Organometallics 25 (2006) 3179–; doi:10.1021/om060264f

data_4075392
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Tantalum and Tungsten Homoenolate
 Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3179
_journal_paper_doi               10.1021/om060264f
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C15 H24 Cl3 O2 Ta'
_chemical_formula_sum            'C15 H24 Cl3 O2 Ta'
_chemical_formula_weight         523.64
_chemical_temperature_decomposition 470(4)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Thu Jul 4th 13:30:24 2003'
_audit_creation_method           SHELXL-97
_audit_update_record             'Thu Jul 4th 16:51:56 2003'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3894(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6818(3)
_cell_length_b                   13.6267(3)
_cell_length_c                   14.9759(4)
_cell_measurement_reflns_used    74492
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      3.06
_cell_volume                     1770.17(9)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1999)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49755
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    6.663
_exptl_absorpt_correction_T_max  0.711311
_exptl_absorpt_correction_T_min  0.303860
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0132
_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^)+(0.0119P)^2^+1.1670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0276
_refine_ls_wR_factor_ref         0.0280
_reflns_number_gt                4890
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060264fsi20060323_094217.cif
_cod_data_source_block           complex1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '466-473(dec.)'. The value was changed to '470(4)' - the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1770.17(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4075392