Double-Sandwich Pentalene Complexes M2(pent†)2(M = Rh, Pd; pent†= 1,4-Bis(triisopropylsilyl)pentalene): Synthesis, Structure, and Bonding
Summerscales, Owen T.; Rivers, Christopher J.; Taylor, Morgan J.; Hitchcock, Peter B.; Green, Jennifer C.; Cloke, F. Geoffrey N.; Organometallics 31 (2012) 8613–; doi:10.1021/om3010004

data_4079729
_publ_section_title
;
 Double-Sandwich Pentalene Complexes M2(pent&#x2020;)2(M = Rh, Pd;
 pent&#x2020;= 1,4-Bis(triisopropylsilyl)pentalene): Synthesis, Structure,
 and Bonding
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8613
_journal_paper_doi               10.1021/om3010004
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H92 Rh2 Si4'
_chemical_formula_structural     'C52 H92 RH2 SI4'
_chemical_formula_sum            'C52 H92 Rh2 Si4'
_chemical_formula_weight         1035.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             1999-07-19T11:40:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.188(5)
_cell_length_b                   13.183(3)
_cell_length_c                   21.397(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      9.5
_cell_measurement_theta_min      7.4
_cell_measurement_wavelength     0.71073
_cell_volume                     5400(4)
_computing_cell_refinement       'CAD4  (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4  (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.42345E-1
_diffrn_orient_matrix_UB_12      -0.27281E-1
_diffrn_orient_matrix_UB_13      -0.43919E-1
_diffrn_orient_matrix_UB_21      -0.11643E-1
_diffrn_orient_matrix_UB_22      -0.41371E-1
_diffrn_orient_matrix_UB_23      0.31737E-1
_diffrn_orient_matrix_UB_31      0.28315E-1
_diffrn_orient_matrix_UB_32      -0.57418E-1
_diffrn_orient_matrix_UB_33      -0.2072E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3801
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8383
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.922
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+6.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                2959
_reflns_number_total             3699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010004_si_001.cif
_cod_data_source_block           jun1599
_cod_original_cell_volume        5400(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4079729
_diffrn_standards_decay_corr_max 1.068
_diffrn_standards_decay_corr_min 1