Molybdenum and Tungsten Complexes of Sulfene (Thioformaldehyde S,S-Dioxide)1
Wolfdieter A. Schenk; Katja Nielsen; Nicolai I. Burzlaff; Michael Hagel; Inorganic Chemistry 41 (2002) 1079–1085; doi:10.1021/ic010963e

data_4317638
_publ_contact_author
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              Prof. Dr. Wolfdieter A. Schenk
              Institut f\"ur Anorganische Chemie
              Universit\"at W\"urzburg
              Am Hubland
              D-97074 W\"urzburg
              Germany
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_publ_contact_author_email       wolfdieter.schenk@mail.uni-wuerzburg.de
_publ_contact_author_fax         '+49 931 8884605'
_publ_contact_author_phone       '+49 931 8885259'
_publ_section_title
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 Molybdenum and Tungsten Complexes of Sulfene (Thioformaldehyde
 S,S-Dioxide)1
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1079
_journal_page_last               1085
_journal_paper_doi               10.1021/ic010963e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[W(CO)3(dppe)(SO2)]'
_chemical_formula_sum            'C29 H24 O5 P2 S W'
_chemical_formula_weight         730.33
_chemical_name_systematic
;
  ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 116.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   12.794(3)
_cell_length_c                   16.442(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      10
_cell_volume                     2737(2)
_computing_cell_refinement       'SDP (ENRAF-NONIUS)'
_computing_data_collection       'ENRAF-NONIUS CAD4'
_computing_data_reduction        'SDP (ENRAF-NONIUS)'
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       Omega-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_description       prism
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_refine_diff_density_min         -0.416
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0502
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          3361
_reflns_number_total             3786
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010963e_1.cif
_cod_data_source_block           Nielsen-1-8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.8438P] 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^)+(0.0254P)^2^+1.8438P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2737.3(22)
_cod_database_code               4317638