(η^5^-Cyclopentadienyl)oxo(peroxo-<i>O</i>,<i>O</i>')(trimethylsilylmethyl)tungsten and the Related (η^5^-Pentamethylcyclopentadienyl)oxo(peroxo-<i>O</i>,<i>O</i>')(trimethylsilylmethyl)tungsten-Tetracyanoethylene (2/1) Complex
Legzdins, P.; Phillips, E. C.; Trotter, J.; Yee, V. C.; Acta Crystallographica Section C 51 (1995) 2498–2501; doi:10.1107/S0108270195004951

data_2004242
_publ_section_title
;(\h^5^-Cyclopentadienyl)oxo(peroxo-<i>O</i>,<i>O</i>')(trimethylsilylmethyl)tungsten
 and the Related
 (\h^5^-Pentamethylcyclopentadienyl)oxo(peroxo-<i>O</i>,<i>O</i>')(trimethylsilylmethyl)tungsten-Tetracyanoethylene
 (2/1) Complex
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2498
_journal_page_last               2501
_journal_paper_doi               10.1107/S0108270195004951
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H16 O3 Si W'
_chemical_formula_structural
;
(C5 H5) W O (O2) (C H2 Si (C H3)3)
;
_chemical_formula_sum            'C9 H16 O3 Si W'
_chemical_formula_weight         384.16
_chemical_name_systematic
;
\h-Cyclopentadienyl-oxoperoxo(trimethylsilylmethyl)tungsten
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.531(6)
_cell_length_b                   11.659(2)
_cell_length_c                   32.198(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     2452(2)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ORFLS (Busing, Martin & Levy, 1962)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1010
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        '64 (see text)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.7
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '3.2 (2\%A from W; see text)'
_refine_diff_density_min         -1.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.1
_refine_ls_hydrogen_treatment    'noref ,(idealized sites)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_reflns         756
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          '0.084  (see text)'
_refine_ls_shift/esd_max         .12
_refine_ls_shift/esd_mean        .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .114
_reflns_number_observed          756
_reflns_number_total             1010
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1059.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2452(3)
_cod_database_code               2004242