<i>trans</i>-Di-μ-carbonyl-bis{carbonyl[η^5^-2,3,4,5-tetramethyl-1-(2-thienyl)cyclopentadienyl]ruthenium(I)}(<i>Ru</i>—<i>Ru</i>)
Ma, Zhi-Hong; Dong, Gui-Ying; Liu, Xiao-Huan; Lin, Jin; Acta Crystallographica Section E 65 (2009) m894–; doi:10.1107/S1600536809026063

data_2222747
_publ_section_title
<i>trans</i>-Di-\m-carbonyl-bis{carbonyl[\h^5^-2,3,4,5-tetramethyl-1-(2-thienyl)cyclopentadienyl]ruthenium(I)}(<i>Ru</i>---<i>Ru</i>)
_journal_coeditor_code           HY2205
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m894
_journal_paper_doi               10.1107/S1600536809026063
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru2 (C13 H15 S)2 (C O)4]'
_chemical_formula_moiety         'C30 H30 O4 Ru2 S2'
_chemical_formula_sum            'C30 H30 O4 Ru2 S2'
_chemical_formula_weight         720.82
_chemical_name_systematic
;
<i>trans</i>-Di-\m-carbonyl-bis{carbonyl[\h^5^-2,3,4,5-tetramethyl-1-(2-
thienyl)cyclopentadienyl]ruthenium(I)}(<i>Ru</i>---<i>Ru</i>)
;
_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           SHELXTL
_cell_angle_alpha                81.826(4)
_cell_angle_beta                 76.083(5)
_cell_angle_gamma                82.876(5)
_cell_formula_units_Z            1
_cell_length_a                   8.269(2)
_cell_length_b                   8.899(3)
_cell_length_c                   10.056(3)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      4.52
_cell_volume                     707.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3667
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.632
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0265
_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^)+(0.09P)^2^+0.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2431
_reflns_number_total             2493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2205.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        707.9(4)
_cod_database_code               2222747
_cod_database_fobs_code          2222747