Syntheses of Tantalum(V) Complexes Containing Tetramethylpyrrolyl, Pyrrolyl, and Indolyl Ligands
Keith G. Parker; Bruce Noll; C. G. Pierpont; M. Rakowski DuBois; Inorganic Chemistry 35 (1996) 3228–3234; doi:10.1021/ic9509544

data_4323825
_publ_section_title
;
 Syntheses of Tantalum(V) Complexes Containing Tetramethylpyrrolyl,
 Pyrrolyl, and Indolyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3228
_journal_page_last               3234
_journal_paper_doi               10.1021/ic9509544
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C19 H27 N2 Ta'
_chemical_formula_weight         464.37
_chemical_name_common            'C38 H54 Cl0 N4 Ta2'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.957(2)
_cell_length_b                   28.540(6)
_cell_length_c                   14.695(3)
_cell_measurement_temperature    298(2)
_cell_volume                     3706.1(14)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XTAPE'
_computing_molecular_graphics    'SHELXTLplus (Sheldrick, Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTLplus (Sheldrick, Siemens, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Nicolet P3/f'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5596
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.931
_exptl_absorpt_correction_T_max  1.419
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'riding, riding isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1136
_refine_ls_wR_factor_obs         0.0915
_reflns_number_observed          3315
_reflns_number_total             4875
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9509544.cif
_cod_data_source_block           kp02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] 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^)+(0.0402P)^2^+0.0000P] 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               4323825