Fine-tuning the energy barrier for metal-mediated dinitrogen n≡n bond cleavage.
Keane, Andrew J.; Yonke, Brendan L.; Hirotsu, Masakazu; Zavalij, Peter Y.; Sita, Lawrence R.; Journal of the American Chemical Society 136 (2014) 9906–9909; doi:10.1021/ja505309j

data_4122169
_publ_section_title
;
 Fine-tuning the energy barrier for metal-mediated dinitrogen n\\tb n bond
 cleavage.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9906
_journal_page_last               9909
_journal_paper_doi               10.1021/ja505309j
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H70 N8 Ta2'
_chemical_formula_sum            'C38 H70 N8 Ta2'
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_chemical_name_systematic
;
cmpd1c
;
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_cell_angle_beta                 110.774(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      2.1
_cell_volume                     2167.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      366,366,366,606,606,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0587869
_diffrn_orient_matrix_UB_12      -0.0489423
_diffrn_orient_matrix_UB_13      0.0040231
_diffrn_orient_matrix_UB_21      0.0638253
_diffrn_orient_matrix_UB_22      -0.0102379
_diffrn_orient_matrix_UB_23      0.0708259
_diffrn_orient_matrix_UB_31      -0.0597291
_diffrn_orient_matrix_UB_32      0.0372493
_diffrn_orient_matrix_UB_33      0.0247286
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.079
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_id                'Sita/Hirotsu mh293'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+5.965P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.930
_reflns_number_gt                9375
_reflns_number_total             9992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505309j_si_002.cif
_cod_data_source_block           cmpd1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122168--4122182.cif.
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_cod_original_sg_symbol_H-M      P21
_cod_database_code               4122169