(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_2004243
_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         '(C14 H26 O3 Si W)2. C6 N4'
_chemical_formula_structural
;
((C5 (C H3)5) W O (O2) (C H2 Si (C H3)3))2. (N C)2 C C (C N)2
;
_chemical_formula_sum            'C34 H52 N4 O6 Si2 W2'
_chemical_formula_weight         1036.68
_chemical_name_systematic
;
\h-Pentamethylcyclopentadienyl-oxoperoxo-
(trimethylsilylmethyl)tungsten - tetracyanoethylene
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.25(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.326(2)
_cell_length_b                   9.831(1)
_cell_length_c                   23.485(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     4261.3(13)
_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       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3731
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '26 (see text)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.6
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         '1.9 (1\%A from W)'
_refine_diff_density_min         -2.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    'noref , (idealized sites)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .03
_refine_ls_shift/esd_mean        .001
_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         .051
_reflns_number_observed          2292
_reflns_number_total             3731
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1059.cif
_cod_data_source_block           2
_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        4261(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004243