Polyhedral metallaheteroborane chemistry. Synthesis, spectroscopy, structure and dynamics of eleven-vertex {RhNB(9)} and {PtCB(9)} metallaheteroboranes.
Macías, Ramón; Bould, Jonathan; Holub, Josef; Kennedy, John D.; Stíbr, Bohumil; Thornton-Pett, Mark; Dalton transactions (Cambridge, England : 2003)  (2007) 2885–2897; doi:10.1039/b702767b

data_7005508
_publ_section_title
;
 Polyhedral metallaheteroborane chemistry. Synthesis, spectroscopy,
 structure and dynamics of eleven-vertex {RhNB(9)} and {PtCB(9)}
 metallaheteroboranes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2885
_journal_page_last               2897
_journal_paper_doi               10.1039/b702767b
_journal_year                    2007
_chemical_formula_moiety         'C18 H35 B9 O P2 Pt'
_chemical_formula_sum            'C18 H35 B9 O P2 Pt'
_chemical_formula_weight         621.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 99.890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.217(2)
_cell_length_b                   13.785(2)
_cell_length_c                   20.778(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     5140.3(14)
_computing_cell_refinement       'STAD14 (STOE, 1995)'
_computing_data_collection       'STAD14 (STOE, 1995)'
_computing_data_reduction        'X-RED (STOE, 1995)'
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997) Xseed (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       'omega two theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9459
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.594
_exptl_absorpt_correction_T_max  0.4008
_exptl_absorpt_correction_T_min  0.1807
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                7155
_reflns_number_total             9034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702767b.txt
_cod_data_source_block           '[9-(OMe)-8,8-(PMe2Ph)-nido-8,7-PtCB9H10]'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7005508