A dimolybdenum complex with an alkyne ligand parallel to the metal‒metal bond: synthesis, structure and cluster formation reactions of [Mo2(µ-η1,η1-C2Ph2)(µ-S)(µ-SPri)2Cp2]
Adams, Harry; Morris, Michael J.; Mountford, Philip; Patel, Rushmiben; Spey, Sharon E.; Journal of the Chemical Society, Dalton Transactions  (2001) 2601–; doi:10.1039/b103698j

data_7010784
_publ_section_title
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 A dimolybdenum complex with an alkyne ligand parallel to the
 metal--metal bond: synthesis, structure and cluster formation
 reactions of
 [Mo2(&#x00B5;-\h1,\h1-C2Ph2)(&#x00B5;-S)(&#x00B5;-SPri)2Cp2]
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_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2601
_journal_paper_doi               10.1039/b103698j
_journal_year                    2001
_chemical_formula_sum            'C27 H20 Mo2 O3 Ru S2'
_chemical_formula_weight         749.50
_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                 113.969(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.187(6)
_cell_length_b                   7.8516(13)
_cell_length_c                   41.618(7)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    150(2)
_cell_volume                     10208(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1272
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            31674
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                6840
_reflns_number_total             12319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103698j.txt
_cod_data_source_block           ims37m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7010784