Tantalum Complexes Bearing η1-, η2-, and "Slipped" η2-Pyrazolato Ligands
Ilia A. Guzei; Glenn P. A. Yap; Charles H. Winter; Inorganic Chemistry 36 (1997) 1738–1739; doi:10.1021/ic970185j

data_4323401
_publ_contact_author
;
Winter, Charles H.
Chemistry Department
Wayne State University
Detroit, MI  48202
USA
;
_publ_contact_author_email       cwinter@sun.science.wayne.edu
_publ_contact_author_fax         313-577-1377
_publ_contact_author_phone       313-577-5224
_publ_section_title
;
 Tantalum Complexes Bearing \h1-, \h2-, and "Slipped" \h2-Pyrazolato
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1738
_journal_page_last               1739
_journal_paper_doi               10.1021/ic970185j
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'own crystals'
_chemical_formula_sum            'C28 H56 N7 Ta'
_chemical_formula_weight         671.75
_chemical_melting_point          157
_chemical_name_systematic
;
bis(3,5-di-tert-butylpyrazolato)tris(dimethylamido)tantalum(V)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.895(2)
_cell_length_b                   33.513(7)
_cell_length_c                   19.279(4)
_cell_measurement_reflns_used    '60 frames'
_cell_measurement_temperature    295(2)
_cell_volume                     6814(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'SIEMENS CCD'
_diffrn_measurement_method       'hemi    14'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    idealized
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.057
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_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         -3.171
_refine_ls_shift/esd_mean        0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+4.0758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0959
_refine_ls_wR_factor_obs         0.0845
_reflns_number_observed          7747
_reflns_number_total             10585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970185j_2.cif
_cod_data_source_block           C28H56N7Ta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+4.0758P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+4.0758P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6814(2)
_cod_database_code               4323401