Hexacarbonyl(η^5:1^-2-cyclopentadienediylethyl)(μ-η^1:3^-1-ethoxy-2-propenylidene)molybdenumtungsten
Frank, W.; Kreiter, C. G.; Reiß, G. J.; Acta Crystallographica Section C 52 (1996) 356–358; doi:10.1107/S0108270195009577

data_2004509
_publ_section_title
Hexacarbonyl(\h^5:1^-2-cyclopentadienediylethyl)(\m-\h^1:3^-1-ethoxy-2-propenylidene)molybdenumtungsten
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1107/S0108270195009577
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo W(C7 H8) (C5 H8 O) (C O)6]'
_chemical_formula_sum            'C18 H16 Mo O7 W'
_chemical_formula_weight         624.110
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                72.40(3)
_cell_angle_beta                 84.61(3)
_cell_angle_gamma                77.36(3)
_cell_formula_units_Z            2
_cell_length_a                   8.708(2)
_cell_length_b                   9.047(2)
_cell_length_c                   12.961(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.24
_cell_measurement_theta_min      9.37
_cell_volume                     949.3(4)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1993)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD4 4-circle diffractometer'
_diffrn_measurement_method       '\w/\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3005
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.867
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.1835
_exptl_crystal_description       plate
_exptl_crystal_F_000             592.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.732
_refine_ls_extinction_coef       0.00114(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.625
_refine_ls_goodness_of_fit_obs   1.678
_refine_ls_hydrogen_treatment
;
All H atoms refined together with the corresponding C atoms as rigid groups
with one common isotropic U value for the hydrogen atoms of each group.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.615
_refine_ls_restrained_S_obs      1.678
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         0.125
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0495
_refine_ls_wR_factor_obs         0.0483
_reflns_number_observed          2685
_reflns_number_total             3005
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1070.cif
_cod_data_source_block           shelxs621
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004509