A Tungsten Nitrosyl Complex
Evans, S. V.; Legzdins, P.; Rettig, S. J.; Sánchez, L.; Trotter, J.; Acta Crystallographica Section C 51 (1995) 584–586; doi:10.1107/S0108270194010942

data_2003331
_publ_section_title
;
 A Tungsten Nitrosyl Complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              584
_journal_page_last               586
_journal_paper_doi               10.1107/S0108270194010942
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Synthesis (Legzdins, Rettig & S\'anchez, 1988)
;
_chemical_formula_moiety         'C13 H27 N3 O3 Si2 W'
_chemical_formula_structural
;
(C5 H5) W (N O) (O N (C H2 Si (C H3)3) N O) (C H2 Si (C H3)3)
;
_chemical_formula_sum            'C13 H27 N3 O3 Si2 W'
_chemical_formula_weight         513.40
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)nitrosyl(trimethylsilylmethyl)
(N-trimethylsilylmethyl-N-nitrosohydroxylaminato)tungsten
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.51(2)
_cell_angle_beta                 107.92(2)
_cell_angle_gamma                94.07(2)
_cell_formula_units_Z            4
_cell_length_a                   12.610(3)
_cell_length_b                   16.038(4)
_cell_length_c                   12.106(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2120.1(10)
_computing_cell_refinement       'CAD-4 Software'
_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 CAD-4F'
_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       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6228
_diffrn_reflns_theta_max         26.25
_diffrn_standards_decay_%        68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.6
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.9
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         .13
_refine_ls_shift/esd_mean        .02
_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         .046
_reflns_number_observed          2442
_reflns_number_total             6228
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1148.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atoms 'Cp' and 'Cp'' as dummy atoms.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        2120.0(10)
_cod_database_code               2003331