<i>exo</i>-2-(η^6^-Hexamethylbenzene)-<i>endo</i>-2-chloro-2-ruthena-<i>arachno</i>-tetraborane(8)
Bown, M.; Ingham, S. L.; Norris, G. E.; Waters, J. M.; Acta Crystallographica Section C 51 (1995) 1503–1505; doi:10.1107/S0108270195001272

data_2003754
_publ_contact_author
;
        Dr Joyce M. Waters
        Department of Chemistry and Biochemistry
        Massey University
        Palmerston North
        New Zealand
;
_publ_section_title
<i>exo</i>-2-(\h^6^-Hexamethylbenzene)-<i>endo</i>-2-chloro-2-ruthena-<i>arachno</i>-tetraborane(8)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1503
_journal_page_last               1505
_journal_paper_doi               10.1107/S0108270195001272
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H26 B3 Cl Ru'
_chemical_formula_sum            'C12 H26 B3 Cl Ru'
_chemical_formula_weight         339.28
_chemical_name_systematic
;
exo-2-(eta-6-Hexamethylbenzene)-endo-2-chloro-2-ruthena-arachno-tetraborane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.401(2)
_cell_length_b                   13.5794(10)
_cell_length_c                   8.6950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.61
_cell_measurement_theta_min      13.50
_cell_volume                     1582.3(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'Enraf-Nonius SDP-Plus (1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1604
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   'empirical, \y scan, 4 reflections '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.474
_refine_ls_abs_structure_details 'Flack (1983), \c = 0.19(9)'
_refine_ls_abs_structure_Flack   0.18(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    'see refinement details'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.104
_refine_ls_shift/esd_mean        0.222
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0567P)^2^ + 0.7066P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0796
_refine_ls_wR_factor_obs         0.0720
_reflns_number_observed          1373
_reflns_number_total             1604
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1106.cif
_cod_data_source_block           mbh25a
_cod_original_cell_volume        1582.4(3)
_cod_database_code               2003754