Oxo Ligand Reactivity and Bonding in the Dinuclear W-Re Oxo-Acetylide Complex (η5-C5Me5)W(O)Re(CO)4(μ-H)(CCPh)
Hsiao-Ling Wu; Guey-Lin Lu; Yun Chi; Louis J. Farrugia; Shie-Ming Peng; Gene-Hsiang Lee; Inorganic Chemistry 35 (1996) 6015–6020; doi:10.1021/ic9601394

data_4323921
_publ_section_title
;
 Oxo Ligand Reactivity and Bonding in the Dinuclear W-Re Oxo-Acetylide
 Complex (\h5-C5Me5)W(O)Re(CO)4(\m-H)(CCPh)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6015
_journal_page_last               6020
_journal_paper_doi               10.1021/ic9601394
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'W2 Re2 C42 H44 O8 '
_chemical_formula_sum            'C42 H44 O8 Re2 W2'
_chemical_formula_weight         1416.90
_chemical_name_systematic        'Complex 5'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.421(18)
_cell_angle_beta                 77.627(15)
_cell_angle_gamma                81.634(20)
_cell_formula_units_Z            1
_cell_length_a                   8.8658(10)
_cell_length_b                   11.2050(16)
_cell_length_c                   11.220(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.88
_cell_measurement_theta_min      8.66
_cell_volume                     1056.9(4)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3733
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.38
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.65
_refine_ls_extinction_coef       4512(207)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2688
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.034
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2688
_reflns_number_total             3721
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic9601394_2.cif
_cod_data_source_block           W2Re2C42H44O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1056.9(3)
_cod_original_formula_sum        'W2 Re2 C42 H44 O8 '
_cod_database_code               4323921