Silver as an Exopolyhedral Auxiliary to the Rhenacarborane Anion [Re(CO)3(η5-7,8-C2B9H11)]-
Dianne D. Ellis; John C. Jeffery; Paul A. Jelliss; Jason A. Kautz; F. Gordon A. Stone; Inorganic Chemistry 40 (2001) 2041–2050; doi:10.1021/ic001140c

data_4319557
_publ_contact_author_address
; 
Department of Chemistry
Baylor University
PO Box 97348
Waco
TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '254 710 4427'
_publ_section_title
;
 Silver as an Exopolyhedral Auxiliary to the Rhenacarborane Anion
 [Re(CO)3(\h5-7,8-C2B9H11)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2041
_journal_page_last               2050
_journal_paper_doi               10.1021/ic001140c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20.5 H23 Ag B9 Cl N3 O3 Re'
_chemical_formula_weight         786.23
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.054(7)
_cell_length_b                   12.3798(12)
_cell_length_c                   25.173(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     5486(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-4/3\q
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4964
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        10.68
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.250
_exptl_absorpt_correction_T_max  0.14880
_exptl_absorpt_correction_T_min  0.09210
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.49
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00049(4)
_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   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+8.7130P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4153
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001140c_5.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20.50 H23 Ag B9 Cl N3 O3 Re'
_cod_database_code               4319557