Tetranuclear group 7/8 mixed-metal and open trinuclear group 7 metal carbonyl clusters bearing bridging 2-mercapto-1-methylimidazole ligands
Ghosh, Shishir; Kabir, Shariff E.; Pervin, Salina; Raha, Arun K.; Golzar Hossain, G. M.; Haworth, Daniel T.; Lindeman, Sergey V.; Bennett, Dennis W.; Siddiquee, Tasneem A.; Salassa, Luca; Roesky, Herbert W.; Dalton Transactions  (2009) 3510–3518; doi:10.1039/b819226j

data_7001192
_publ_section_title
;
 Tetranuclear group 7/8 mixed-metal and open trinuclear group 7 metal
 carbonyl clusters bearing bridging 2-mercapto-1-methylimidazole
 ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3510
_journal_page_last               3518
_journal_paper_doi               10.1039/b819226j
_journal_year                    2009
_chemical_formula_sum            'C18 H11 N4 O10 Re3 S2'
_chemical_formula_weight         1066.03
_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                 110.0840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3127(3)
_cell_length_b                   9.9180(2)
_cell_length_c                   18.0203(3)
_cell_measurement_reflns_used    7936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     2570.35(9)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10588
_diffrn_reflns_theta_full        67.84
_diffrn_reflns_theta_max         67.84
_diffrn_reflns_theta_min         5.23
_exptl_absorpt_coefficient_mu    29.085
_exptl_absorpt_correction_T_max  0.1161
_exptl_absorpt_correction_T_min  0.0295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Numerical (based on real shape of the crystal) absorption
correction followed by:
SADABS. Program for empirical absorption correction of
area-detector data. University of Goetingen. Germany.
Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.000226(8)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+26.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2276
_reflns_number_total             2284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819226j.txt
_cod_data_source_block           dth1ix
_cod_original_cell_volume        2570.34(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001192