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_4323400
_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
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_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            'C25 H35 N10 Ta'
_chemical_formula_weight         656.58
_chemical_melting_point          159
_chemical_name_systematic
;
 pentakis(3,5-dimethylpyrazolato)tantalum(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.382(5)
_cell_length_b                   14.108(6)
_cell_length_c                   17.150(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2995.1(19)
_computing_data_collection
;
P3/P4-PC Diffractometer program (Siemens 1989-91)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P2'
_diffrn_measurement_method       'profile data from theta/2theta 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4674
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       brick
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         0.103
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+4.7172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1007
_refine_ls_wR_factor_obs         0.0952
_reflns_number_observed          2975
_reflns_number_total             3646
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970185j_1.cif
_cod_data_source_block           C25H35N10Ta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+4.7172P] 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^)+(0.0557P)^2^+4.7172P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323400