Organometallic Selenolates. 3.1Oxidation of (Cyclopentadienyl)tungsten Selenolates and Crystal Structure of [(cp)W(CO)~3~]~2~Se~3~
Peter G. Jones; Carsten Thöne; Inorganic Chemistry 35 (1996) 6625–6626; doi:10.1021/ic951394b

data_4323949
_publ_contact_author
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      Th\"one, Carsten
      Institut f\"ur Analytische und Anorganische Chemie
      Technische Universit\"at Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
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_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5322'
_publ_section_title
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 Organometallic Selenolates. 3.1Oxidation of (Cyclopentadienyl)tungsten
 Selenolates and Crystal Structure of [(cp)W(CO)~3~]~2~Se~3~
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6625
_journal_page_last               6626
_journal_paper_doi               10.1021/ic951394b
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C16 H10 O6 Se3 W2'
_chemical_formula_weight         902.82
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.38(2)
_cell_angle_beta                 93.71(2)
_cell_angle_gamma                90.97(2)
_cell_formula_units_Z            2
_cell_length_a                   8.998(2)
_cell_length_b                   10.007(2)
_cell_length_c                   11.588(2)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1020.3(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_description       tablet
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.856
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.967
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    'Riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.952
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0381
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0851
_reflns_number_observed          2579
_reflns_number_total             3558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951394b.cif
_cod_data_source_block           misere
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323949