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_4076109
_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            'C18 H25 B10 O6 Rh Se2 W'
_chemical_formula_weight         890.16
_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                68.450(5)
_cell_angle_beta                 80.684(5)
_cell_angle_gamma                89.393(5)
_cell_formula_units_Z            4
_cell_length_a                   11.273(3)
_cell_length_b                   14.837(4)
_cell_length_c                   19.172(6)
_cell_measurement_reflns_used    834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.832
_cell_measurement_theta_min      2.293
_cell_volume                     2939.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.2053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12418
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        5.64
_exptl_absorpt_coefficient_mu    6.981
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.492
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                4524
_reflns_number_total             10219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050598psi20050717_023431.cif
_cod_data_source_block           f40406b
_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        2939.2(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076109