Group 5 Imido Complexes Derived from Diamido-Pyridine Ligands
Stephen M. Pugh; Alexander J. Blake; Lutz H. Gade; Philip Mountford; Inorganic Chemistry 40 (2001) 3992–4001; doi:10.1021/ic0102541

data_4320029
_publ_contact_author
;
Dr P. Mountford
Inorganic Chemistry Laboratory
South Parks Road
Oxford
OX1 3QR
UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 272679'
_publ_section_title
;
 Group 5 Imido Complexes Derived from Diamido-Pyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3992
_journal_page_last               4001
_journal_paper_doi               10.1021/ic0102541
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
Li2[MeC(2-NC5H4)(CH2NSiMe3)2] + [Ta(N-2,6-C6H3Pri2)Cl3(py)2]
;
_chemical_formula_moiety         ' C32 H51 Cl1 N5 Si2 Ta1'
_chemical_formula_sum            'C32 H51 Cl N5 Si2 Ta'
_chemical_formula_weight         778.37
_chemical_name_systematic
;
[Ta(N-2,6-C6H3Pri2){MeC(2-NC5H4)(CH2NSiMe3)2}Cl(py)]
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_length_b                   10.968(3)
_cell_length_c                   16.225(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      12.5
_cell_volume                     1792.6(8)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997b)
CRYSTALS (Watkin et al, 1996)
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_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
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CRYSTALS Issue 10 (Watkin et al, 1996)
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_computing_structure_refinement
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CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_method
; Scan width (omega) = 1.07 - 1.80, omega-theta scans
  I(Net) and sigma(I) from profile fitting (Clegg, 1981)
;
_diffrn_radiation_collimation    '0.5 mm'
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_diffrn_radiation_polarisn_norm  90
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_diffrn_radiation_type           'Mo K\a'
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_exptl_absorpt_coefficient_mu    3.24
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       'diamond-shaped block'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         1.99
_refine_diff_density_min         -2.93
_refine_ls_abs_structure_Flack   'none required'
_refine_ls_extinction_coef       'none required'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9592
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev polynomial'
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_reflns_d_resolution_low         8.037
_reflns_limit_h_max              12
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_reflns_limit_k_max              13
_reflns_limit_k_min              -13
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_reflns_limit_l_min              0
_reflns_number_observed          5823
_reflns_number_total             6261
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic0102541_1.cif
_cod_data_source_block           COMPOUND_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1792.6(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C32 H51 Cl1 N5 Si2 Ta1'
_cod_database_code               4320029