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_7027639
_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            'C18 H8 O8 Re2 S'
_chemical_formula_weight         756.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.047(3)
_cell_length_b                   16.792(4)
_cell_length_c                   16.853(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8.5
_cell_volume                     1993.8(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Bruker AXS P4'
_diffrn_measurement_method       omega
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4746
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.279
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0022(2)
_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_all   0.998
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1274
_refine_ls_wR_factor_obs         0.1129
_reflns_number_observed          3432
_reflns_number_total             4599
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905111Bsup1.cif
_cod_data_source_block           2g
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7027639