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_7027360
_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         'C20 H16 O6 W2 '
_chemical_formula_sum            'C20 H16 O6 W2'
_chemical_formula_weight         720.04
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.299(20)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   26.296(5)
_cell_length_b                   7.0225(22)
_cell_length_c                   24.226(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      9.50
_cell_volume                     3939.0(19)
_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  0.035
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3483
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.96
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.3934
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_F_000             2639.16
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.70
_refine_diff_density_min         -1.37
_refine_ls_extinction_coef       5251(198)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.14
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2549
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.024
_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         0.039
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2549
_reflns_number_total             3465
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            901823isup1.cif
_cod_data_source_block           IC3807
_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        3939.0(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H16 O6 W2 '
_cod_database_code               7027360