Synthesis and skeletal isomerization of the phosphinidene acetylide cluster complexes [Ru4(CO)10(μ4-PPh)(CCPh){WL(CO)}] where L = C5Me5 or C5H5
Tseng, Wen-Cheng; Chi, Yun; Su, Chi-Jung; Carty, Arthur J.; Peng, Shie-Ming; Lee, Gene-Hsiang; Journal of the Chemical Society, Dalton Transactions  (1998) 1053–; doi:10.1039/a708030a

data_7027833
_publ_section_title
;
 Synthesis and skeletal isomerization of the phosphinidene acetylide
 cluster complexes [Ru4(CO)10(\m4-PPh)(CCPh){WL(CO)}] where
 L&#x2005;=&#x2005;C5Me5 or C5H5
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1053
_journal_paper_doi               10.1039/a708030a
_journal_year                    1998
_chemical_formula_moiety         'C35 H25 O11 P Ru4 W '
_chemical_formula_sum            'C35 H25 O11 P Ru4 W'
_chemical_formula_weight         1240.67
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8555(20)
_cell_length_b                   16.5218(12)
_cell_length_c                   20.4527(20)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      7.50
_cell_volume                     3668.2(8)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4676
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.87
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_F_000             2326.02
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.74
_refine_ls_abs_structure_Rogers  1.000(0)
_refine_ls_extinction_coef       5369(473)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     470
_refine_ls_number_reflns         3674
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.009
_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         0.032
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          3674
_reflns_number_total             4676
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            a708030sup1.cif
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_formula_sum        'C35 H25 O11 P Ru4 W '
_cod_database_code               7027833