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_4122180
_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_formula_moiety         'C46 H68 N6 O Ta2'
_chemical_formula_sum            'C46 H68 N6 O Ta2'
_chemical_formula_weight         1082.96
_chemical_name_common            cmpd9b
_chemical_name_systematic
;
cmpd9b
;
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_atom_sites_solution_secondary   difmap
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_cell_length_b                   17.301(2)
_cell_length_c                   25.090(3)
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_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      610,610,610,300
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
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_diffrn_orient_matrix_UB_12      0.0501114
_diffrn_orient_matrix_UB_13      -0.0007866
_diffrn_orient_matrix_UB_21      0.0058411
_diffrn_orient_matrix_UB_22      -0.0028942
_diffrn_orient_matrix_UB_23      -0.0397792
_diffrn_orient_matrix_UB_31      -0.0861318
_diffrn_orient_matrix_UB_32      -0.0293018
_diffrn_orient_matrix_UB_33      -0.0050019
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48359
_diffrn_reflns_theta_full        27.50
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_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_id                'Sita/Yonke BY-6-092 150K'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         20406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+5.818P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                17028
_reflns_number_total             20406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505309j_si_002.cif
_cod_data_source_block           cmpd9b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.
;
_cod_original_cell_volume        4452.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122180