Synthesis and Structural Characterization of Bis(2-oxoimidazolyl)hydroborato Complexes: A New Class of Bidentate Oxygen-Donor Ligands
Ahmed Al-Harbi; Yi Rong; Gerard Parkin; Inorganic Chemistry 52 (2013) 10226–10228; doi:10.1021/ic401658n

data_4336082
_publ_section_title
;
 Synthesis and Structural Characterization of
 Bis(2-oxoimidazolyl)hydroborato Complexes: A New Class of Bidentate
 Oxygen-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10226
_journal_page_last               10228
_journal_paper_doi               10.1021/ic401658n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C29 H50 B2 Cl2 Li2 N8 O4'
_chemical_formula_weight         681.17
_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                89.903(2)
_cell_angle_beta                 74.243(2)
_cell_angle_gamma                85.331(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4956(11)
_cell_length_b                   12.2278(14)
_cell_length_c                   16.2888(18)
_cell_measurement_reflns_used    8155
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.24
_cell_volume                     1813.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30106
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                6651
_reflns_number_total             11448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401658n_si_003.cif
_cod_data_source_block           tbbolidcms10
_cod_database_code               4336082