Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes
Yu, Zhengkun; Wittbrodt, Joanne M.; Xia, Aibing; Heeg, Mary Jane; Schlegel, H. Bernhard; Winter, Charles H.; Organometallics 20 (2001) 4301–; doi:10.1021/om010531b

data_4077398
_publ_section_title
;
 Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity
 of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4301
_journal_paper_doi               10.1021/om010531b
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C44 H58 Al2 N2 O'
_chemical_formula_weight         684.88
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.7990(10)
_cell_angle_beta                 89.435(2)
_cell_angle_gamma                71.1140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6411(7)
_cell_length_b                   11.6236(9)
_cell_length_c                   18.6061(13)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    295(2)
_cell_volume                     2124.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_method       'SMART CCD'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14376
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0001(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.2289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                5274
_reflns_number_total             9135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010531b.cif
_cod_data_source_block           alib_(3)
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077398