The First 8-Vertex Monocarbon Metallacarborane with an "Isolated" Boron-Capped Pentagonal Bipyramidal Cage. Synthesis and Molecular Structure of Capped closo-2,2-(Ph3P)2-2-H-3,6,8-(MeO)3-RuCB6H4
Irina V. Pisareva; Fedor M. Dolgushin; Alexandr I. Yanovsky; Elena V. Balagurova; Pavel V. Petrovskii; Igor T. Chizhevsky; Inorganic Chemistry 40 (2001) 5318–5319; doi:10.1021/ic010216h

data_4320348
_publ_section_title
;
 The First 8-Vertex Monocarbon Metallacarborane with an "Isolated"
 Boron-Capped Pentagonal Bipyramidal Cage. Synthesis and Molecular
 Structure of Capped closo-2,2-(Ph3P)2-2-H-3,6,8-(MeO)3-RuCB6H4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5318
_journal_page_last               5319
_journal_paper_doi               10.1021/ic010216h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H58 B6 O3 P2 Ru'
_chemical_formula_weight         886.79
_chemical_name_systematic
;
 ?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.34(3)
_cell_angle_beta                 84.17(3)
_cell_angle_gamma                68.22(3)
_cell_formula_units_Z            2
_cell_length_a                   12.823(3)
_cell_length_b                   13.125(3)
_cell_length_c                   14.688(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2282.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8506
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+2.0715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5539
_reflns_number_total             8110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010216h.cif
_cod_data_source_block           rub6c
_cod_original_cell_volume        2282.8(8)
_cod_database_code               4320348