Syntheses and structures of magnesium and zinc boraamidinates: EPR and DFT investigations of Li, Mg, Zn, B, and In complexes of the [PhB(NtBu)2].- anion radical.
Chivers, Tristram; Eisler, Dana J.; Fedorchuk, Chantall; Schatte, Gabriele; Tuononen, Heikki M.; Boeré, René T; Inorganic chemistry 45 (2006) 2119–2131; doi:10.1021/ic0520014

data_4340212
_publ_section_title
;
 Syntheses and structures of magnesium and zinc boraamidinates: EPR and
 DFT investigations of Li, Mg, Zn, B, and In complexes of the
 [PhB(NtBu)2].- anion radical.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2119
_journal_page_last               2131
_journal_paper_doi               10.1021/ic0520014
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H33 Al B Cl N2 O'
_chemical_formula_sum            'C18 H33 Al B Cl N2 O'
_chemical_formula_weight         366.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8251(2)
_cell_length_b                   13.4014(2)
_cell_length_c                   14.6888(2)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2226.48(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-02), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-02 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR-92 (A. Altomare, G. Cascarano et al.)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.587337E-1
_diffrn_orient_matrix_UB_12      -0.2407E-3
_diffrn_orient_matrix_UB_13      -0.370894E-1
_diffrn_orient_matrix_UB_21      0.656041E-1
_diffrn_orient_matrix_UB_22      -0.87745E-2
_diffrn_orient_matrix_UB_23      0.603416E-1
_diffrn_orient_matrix_UB_31      -0.79592E-2
_diffrn_orient_matrix_UB_32      -0.74101E-1
_diffrn_orient_matrix_UB_33      -0.70247E-2
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11969
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.9375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0525P)^2^+0.5880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                5211
_reflns_number_total             6424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0520014rom20051118_090606.cif
_cod_data_source_block           complex12
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4340212