Transition metal complexes of the weakly coordinating carborane anion [CB11H12]−: the first isolation and structural characterisation of an intermediate in a silver salt metathesis reaction
Patmore, Nathan J.; Weller, Andrew S.; Steed, Jonathan W.; Chemical Communications  (2000) 1055–; doi:10.1039/b002585m

data_7115151
_publ_section_title
;
 Transition metal complexes of the weakly coordinating carborane anion
 [CB11H12]&#x2212;: the first isolation and structural characterisation of
 an intermediate in a silver salt metathesis reaction
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1055
_journal_paper_doi               10.1039/b002585m
_journal_year                    2000
_chemical_formula_sum            'C9 H17 Ag B11 I Mo O3'
_chemical_formula_weight         622.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8843(4)
_cell_length_b                   15.7193(4)
_cell_length_c                   18.1490(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3961.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7282
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.7847
_exptl_absorpt_correction_T_min  0.5683
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+59.8144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                3193
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002585m.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               7115151