Cluster Expansion Reactions of Group 6 and 8 Metallaboranes Using Transition Metal Carbonyl Compounds of Groups 7-9
K. Geetharani; Shubhankar Kumar Bose; Satyanarayan Sahoo; Babu Varghese; Shaikh M. Mobin; Sundargopal Ghosh; Inorganic Chemistry 50 (2011) 5824–5832; doi:10.1021/ic200802c

data_4325454
_publ_section_title
;
 Cluster Expansion Reactions of Group 6 and 8 Metallaboranes Using
 Transition Metal Carbonyl Compounds of Groups 7-9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5824
_journal_page_last               5832
_journal_paper_doi               10.1021/ic200802c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C29 H32 B2 Fe3 O9 Ru2'
_chemical_formula_weight         915.86
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.054(4)
_cell_angle_beta                 81.082(3)
_cell_angle_gamma                67.255(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3081(4)
_cell_length_b                   10.8988(5)
_cell_length_c                   16.0185(7)
_cell_measurement_reflns_used    10309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7638
_cell_measurement_theta_min      3.3090
_cell_volume                     1593.39(13)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.6185
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+1.2870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200802c_si_001_2.cif
_cod_data_source_block           iitm034
_cod_original_cell_volume        1593.39(12)
_cod_database_code               4325454