Volatile magnesium octahydrotriborate complexes as potential CVD precursors to MgB2. Synthesis and characterization of Mg(B3H8)2 and its etherates.
Kim, Do Young; Yang, Yu; Abelson, John R.; Girolami, Gregory S.; Inorganic chemistry 46 (2007) 9060–9066; doi:10.1021/ic701037t

data_4339019
_publ_section_title
;
 Volatile magnesium octahydrotriborate complexes as potential CVD
 precursors to MgB2. Synthesis and characterization of Mg(B3H8)2 and its
 etherates.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9060
_journal_page_last               9066
_journal_paper_doi               10.1021/ic701037t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C8H36B6MgO2
_chemical_formula_sum            'C8 H36 B6 Mg O2'
_chemical_formula_weight         253.54
_chemical_name_common            Mg(B3H8)2(Et2O)2
_chemical_name_systematic        f79u
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.337(4)
_cell_length_b                   15.586(8)
_cell_length_c                   8.332(4)
_cell_measurement_temperature    193(2)
_cell_volume                     952.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8961
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_crystal_recrystallization_method sublimation
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(7)
_refine_ls_extinction_coef       0.014(5)
_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   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0000P)^2^+1.2215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                1638
_reflns_number_total             1750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701037t-file002.cif
_cod_data_source_block           f79u80fface
_cod_original_cell_volume        952.7(9)
_cod_database_code               4339019