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_4319554
_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_moiety         'C18.75 H24.50 Ag B9 Cl1.50 O3 P Re'
_chemical_formula_structural
;
[Re(CO)~3~(\h^5^-C~2~B~9~H~11~)PPh~2~CH~2~]2.0.75(CH~2~Cl~2~)
;
_chemical_formula_sum            'C18.75 H24.5 Ag B9 Cl1.5 O3 P Re'
_chemical_formula_weight         773.39
_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                 94.078(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.120(3)
_cell_length_b                   11.5944(19)
_cell_length_c                   22.926(3)
_cell_measurement_reflns_used    206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     5599.8(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_full 0.426
_diffrn_measured_fraction_theta_max 0.426
_diffrn_measurement_device_type  'SMART CCD Detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9007
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.240
_exptl_absorpt_correction_T_max  0.86208
_exptl_absorpt_correction_T_min  0.48293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                3722
_reflns_number_total             4440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001140c_2.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5599.7(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18.75 H24.50 Ag B9 Cl1.50 O3 P Re'
_cod_database_code               4319554