A rhodium(III) complex of the linear diborazine H~3~B·NMe~2~BH~2~·NMe~2~H: an intermediate in the dehydrocoupling of H~3~B·NMe~2~H
Chaplin, Adrian B.; Weller, Andrew S.; Acta Crystallographica Section C 67 (2011) m355–m358; doi:10.1107/S0108270111043447

data_2018293
_publ_section_title
;
 A rhodium(III) complex of the linear diborazine
 H~3~B&#x00B7;NMe~2~BH~2~&#x00B7;NMe~2~H: an intermediate in the
 dehydrocoupling of H~3~B&#x00B7;NMe~2~H
;
_journal_coeditor_code           OV3008
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m358
_journal_paper_doi               10.1107/S0108270111043447
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Rh H2 (C9 H21 P)2 (C4 H18 B2 N2)] (C32 H12 B F24)'
_chemical_formula_moiety         'C22 H62 B2 N2 P2 Rh +, C32 H12 B F24 -'
_chemical_formula_sum            'C54 H74 B3 F24 N2 P2 Rh'
_chemical_formula_weight         1404.43
_chemical_name_systematic
;
(dimethylamine--dimethylaminoborane--borane-
\k^2^<i>H</i>,<i>H</i>')dihydridobis(triisopropylphosphane-
\k<i>P</i>)rhodium(III) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
;
_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
_cell_angle_alpha                73.0175(6)
_cell_angle_beta                 76.4127(5)
_cell_angle_gamma                86.6877(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8309(2)
_cell_length_b                   14.0813(2)
_cell_length_c                   19.1638(3)
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3218.56(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24556
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         14566
_refine_ls_number_restraints     1142
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0589P)^2^+3.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                11987
_reflns_number_total             14566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3008.cif
_cod_data_source_block           XV
_cod_original_cell_volume        3218.56(8)
_cod_database_code               2018293
_cod_database_fobs_code          2018293