First Dinuclear B(II) Monocations with Bridging Guanidinate Ligands: Synthesis and Properties
Oxana Ciobanu; Dimitri Emeljanenko; Elisabeth Kaifer; Jürgen Mautz; Hans-Jörg Himmel; Inorganic Chemistry 47 (2008) 4774–4778; doi:10.1021/ic8000812

data_4304960
_publ_contact_author
;
       Prof. Dr. Dr. Hans-Joerg Himmel
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Germany
;
_publ_contact_author_email       hans-jorg.himmel@aci.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54-5707'
_publ_contact_author_phone       '049 6221 54-8446'
_publ_section_title
;
First Dinuclear B(II) Monocations with Bridging Guanidinate Ligands:
Synthesis and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4774
_journal_page_last               4778
_journal_paper_doi               10.1021/ic8000812
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C16 H31 B2 Cl N7, 0.4(C H2 Cl2), 0.4(C H2 Cl2), 0.4(C H2 Cl2)'
_chemical_formula_sum            'C17.2 H33.4 B2 Cl4.4 N7'
_chemical_formula_weight         515.91
_chemical_name_systematic
;                                                                              
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;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.579(2)
_cell_length_b                   29.517(6)
_cell_length_c                   16.602(3)
_cell_measurement_temperature    200
_cell_volume                     5148.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22676
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2163
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11789
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1360P)^2^+2.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                6591
_reflns_number_total             11789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8000812-file001_1.cif
_cod_data_source_block           neuox5
_cod_original_cell_volume        5148.4(18)
_cod_original_formula_sum        'C17.20 H33.40 B2 Cl4.40 N7'
_cod_database_code               4304960