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_4323920
_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         'W Re O5 C22 H21 '
_chemical_formula_sum            'C22 H21 O5 Re W'
_chemical_formula_weight         735.46
_chemical_name_systematic        'Complex 2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.994(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.1193(23)
_cell_length_b                   18.7836(17)
_cell_length_c                   14.6017(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      9.45
_cell_volume                     2223.9(7)
_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  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3918
_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    10.82
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.3226
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.00
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3376
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0000F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.027
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          3376
_reflns_number_total             3918
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic9601394_1.cif
_cod_data_source_block           WReO5C22H21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0000F^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)+0.0000F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'W Re O5 C22 H21 '
_cod_database_code               4323920