A New Route to Chelating Bis(aryloxide) Ligands and Their Applications to Tantalum and Titanium Organometallic Compounds
Jeffrey W. Anthis; Igor Filippov; David E. Wigley; Inorganic Chemistry 43 (2004) 716–724; doi:10.1021/ic030300s

data_4310387
_publ_contact_author_address
; 
     University of Arizona 
     Department of Chemistry 
     1306 e. University 
     Tucson, AZ 85721-0041 
     USA 
;
_publ_contact_author_email       dwigley@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. David E. Wigley'
_publ_contact_author_phone       520-621-4118
_publ_section_title
;
 A New Route to Chelating Bis(aryloxide) Ligands and Their Applications to
 Tantalum and Titanium Organometallic Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              716
_journal_page_last               724
_journal_paper_doi               10.1021/ic030300s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H40 Cl3 O4 Ta'
_chemical_formula_weight         727.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.215(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5486(9)
_cell_length_b                   17.1174(14)
_cell_length_c                   16.9328(15)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.70
_cell_volume                     3039.5(4)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.542
_diffrn_measured_fraction_theta_max 0.542
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78412
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.590333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (SHELDRICK)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.535
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00036(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         12872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                9983
_reflns_number_total             12872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030300s_s1.cif
_cod_data_source_block           ja01
_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_database_code               4310387