Insertion and reduction chemistry of isocyanide with a cyclometalated ditantalum hydride complex.
Watanabe, Takahito; Kurogi, Takashi; Ishida, Yutaka; Kawaguchi, Hiroyuki; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7701–7703; doi:10.1039/c1dt10040h

data_7016032
_publ_section_title
;
 Insertion and reduction chemistry of isocyanide with a cyclometalated
 ditantalum hydride complex.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7703
_journal_paper_doi               10.1039/c1dt10040h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C73 H95 N O6 Ta2), (C20 H40 Na O8), 2(C4 H8 O)'
_chemical_formula_sum            'C101 H151 N Na O16 Ta2'
_chemical_formula_weight         2020.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 103.7628(8)
_cell_angle_gamma                112.4524(15)
_cell_formula_units_Z            2
_cell_length_a                   15.8296(18)
_cell_length_b                   16.0469(18)
_cell_length_c                   23.802(3)
_cell_measurement_reflns_used    14640
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0082
_cell_volume                     5312.3(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_full 0.994
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_diffrn_measurement_device_type  'Saturn CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.17
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_platon_squeeze_details
;
;
_refine_diff_density_max         3.804
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+19.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                19919
_reflns_number_total             24217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10040h.txt
_cod_data_source_block           4-Na_amido-carbyne
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5312.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016032