Coupling of co-ordinated acetylide ligands with and without CO on chalcogen-stabilised mixed-metal clusters. Synthesis and characterisation of [M2Fe3(L)2(CO)6(μ3-E)2{μ-CC(Ph)C(Ph)C}] and [M2Fe2(L)2(CO)4(μ3-E)2{μ-CC(Ph)(CO)C(Ph)C}] (L = η5-C5Me5 or η5-C5H5, M = Mo or W, E = S, Se or Te)
Mathur, Pradeep; Ahmed, Moawia O.; Dash, Aswini K.; Walawalkar, Mrinalini G.; Puranik, Vedavati G.; Journal of the Chemical Society, Dalton Transactions  (2000) 2916–; doi:10.1039/b003517n

data_7009769
_publ_section_title
;
 Coupling of co-ordinated acetylide ligands with and without CO on
 chalcogen-stabilised mixed-metal clusters. Synthesis and
 characterisation of [M2Fe3(L)2(CO)6(\m3-E)2{\m-CC(Ph)C(Ph)C}] and
 [M2Fe2(L)2(CO)4(\m3-E)2{\m-CC(Ph)(CO)C(Ph)C}]
 (L&#x2005;=&#x2005;\h5-C5Me5 or \h5-C5H5, M&#x2005;=&#x2005;Mo or W,
 E&#x2005;=&#x2005;S, Se or Te)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2916
_journal_paper_doi               10.1039/b003517n
_journal_year                    2000
_chemical_formula_sum            'C31 H21 Mo2 O5.5'
_chemical_formula_weight         673.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.38(5)
_cell_length_b                   19.69(5)
_cell_length_c                   20.15(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5309(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      221(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4819
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_colour            'dark brown '
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0461P)^2^+6.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3868
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003517n.txt
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        5312(27)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C31 H21 Mo2 O5.50'
_cod_database_code               7009769