Highly Distorted κ3-N,N,H Bonding of Bis(3,5-di-tert-butylpyrazolyl)borate Ligands to the Heavier Group 2 Elements†
Saly, Mark J.; Winter, Charles H.; Organometallics 29 (2010) 5472–; doi:10.1021/om100434e

data_4066390
_publ_section_title
;
 Highly Distorted \k3-N,N,H Bonding of
 Bis(3,5-di-tert-butylpyrazolyl)borate Ligands to the Heavier Group 2
 Elements&#x2020;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5472
_journal_paper_doi               10.1021/om100434e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C48 H88 B2 Ba N8 O'
_chemical_formula_weight         952.22
_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                95.582(2)
_cell_angle_beta                 109.115(2)
_cell_angle_gamma                112.563(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9236(4)
_cell_length_b                   14.9379(5)
_cell_length_c                   17.8692(5)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.5
_cell_volume                     2684.92(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0898
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            74326
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.751
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                10138
_reflns_number_total             13134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100434e_si_002.cif
_cod_data_source_block           babp(4)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2684.92(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066390