The reaction of [Re2(CO)8(MeCN)2] with thiols. Formation of hydrido sulfido bridged dirhenium cluster complexes [Re2(μ-H)(μ-SR)(CO)8] (R = H, n-Bu, Cy, Ph, C6H4F-p, C6F5 or 2-naphthyl)
Egold, Hans; Schwarze, Detlef; Flörke, Ulrich; Journal of the Chemical Society, Dalton Transactions  (1999) 3203–; doi:10.1039/a905111b

data_7027640
_publ_section_title
;
 The reaction of [Re2(CO)8(MeCN)2] with thiols. Formation of hydrido
 sulfido bridged dirhenium cluster complexes [Re2(\m-H)(\m-SR)(CO)8]
 (R&#x2005;=&#x2005;H, n-Bu, Cy, Ph, C6H4F-p, C6F5 or 2-naphthyl)
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3203
_journal_paper_doi               10.1039/a905111b
_journal_year                    1999
_chemical_formula_sum            'C36 H22 Au O8 P Re2 S'
_chemical_formula_weight         1214.93
_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                85.642(14)
_cell_angle_beta                 68.170(9)
_cell_angle_gamma                64.389(14)
_cell_formula_units_Z            2
_cell_length_a                   11.5182(13)
_cell_length_b                   12.435(3)
_cell_length_c                   14.8394(17)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      9.77
_cell_volume                     1770.0(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker AXS P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9248
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.110
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'yellow            '
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block             '
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.0052(3)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1028P)^2^+0.7841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6713
_reflns_number_total             8053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905111Bsup1.cif
_cod_data_source_block           5a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1770.1(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7027640