Reactions of a dinuclear tungsten complex containing an O-co-ordinated bridging ketene with various heterocumulenes
Wang, Luxti J. J.; You, Sen-Jen; Huang, Shou-Ling; Yang, Yu-Lee; Lin, Ying-Chih; Lee, Gene-Hsiang; Peng, Shie-Ming; Journal of the Chemical Society, Dalton Transactions  (1999) 2243–; doi:10.1039/a901823i

data_7027359
_publ_section_title
;
 Reactions of a dinuclear tungsten complex containing an O-co-ordinated
 bridging ketene with various heterocumulenes
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2243
_journal_paper_doi               10.1039/a901823i
_journal_year                    1999
_chemical_formula_moiety         'C17 H12 O5 S W2 '
_chemical_formula_sum            'C17 H12 O5 S W2'
_chemical_formula_weight         696.03
_chemical_name_systematic        ?
_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                 111.811(23)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.7547(20)
_cell_length_b                   15.936(4)
_cell_length_c                   12.226(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.56
_cell_measurement_theta_min      8.44
_cell_volume                     1764.5(9)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_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      298
_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       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3100
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.45
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_F_000             1263.97
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.62
_refine_diff_density_min         -4.19
_refine_ls_extinction_coef       6131(369)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2105
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_obs          0.057
_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         0.059
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2105
_reflns_number_total             3100
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            901823isup1.cif
_cod_data_source_block           IC4915
_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 2.4.2 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_cell_volume        1764.5(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H12 O5 S W2 '
_cod_database_code               7027359