The hafnium-mediated NH activation of an amido-borane
Elizabeth A. Jacobs; Anna-Marie Fuller; Simon J. Lancaster; Joseph A. Wright; Chem.Commun. 47 (2011) 5870–; doi:10.1039/c1cc11320h

data_7106407
_publ_section_title
;
 The hafnium-mediated NH activation of an amido-borane
;
_journal_name_full               Chem.Commun.
_journal_page_first              5870
_journal_paper_doi               10.1039/c1cc11320h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C22 H12 B F10 Hf N, C7 H8'
_chemical_formula_structural     Cp2Hf=NHBH(C6F5)2.C7H8
_chemical_formula_sum            'C29 H20 B F10 Hf N'
_chemical_formula_weight         761.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.707(5)
_cell_length_b                   15.957(5)
_cell_length_c                   25.116(5)
_cell_measurement_reflns_used    7948
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.4761
_cell_measurement_theta_min      3.3863
_cell_volume                     2688(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45135
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack (1983), 2657 Friedel pairs'
_refine_ls_abs_structure_Flack   0.506(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                4090
_reflns_number_total             6169
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11320h.txt
_cod_data_source_block           4
_cod_database_code               7106407