Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se)
Cai, Shuyi; Jin, Guo-Xin; Organometallics 24 (2005) 5280–; doi:10.1021/om050598p

data_4076108
_publ_section_title
;
 Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron
 Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5280
_journal_paper_doi               10.1021/om050598p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C17 H37 B20 Cl2 O2 Rh S4 W'
_chemical_formula_weight         975.57
_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                73.666(7)
_cell_angle_beta                 65.349(7)
_cell_angle_gamma                73.831(7)
_cell_formula_units_Z            2
_cell_length_a                   12.287(6)
_cell_length_b                   13.278(6)
_cell_length_c                   13.865(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1938.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.505
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4224
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050598psi20050717_023409.cif
_cod_data_source_block           f40312a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1939.0(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076108