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_4317639
_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
;
_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_sum            'C29 H24 Mo O5 P2 S'
_chemical_formula_weight         642.42
_chemical_name_common            mer-[Mo(dppe)(CO)3(SO2)]
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.511(5)
_cell_length_b                   12.797(2)
_cell_length_c                   16.476(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     2751.8(15)
_computing_cell_refinement       'SDP (ENRAF-NONIUS)'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'SDP (ENRAF-NONIUS)'
_computing_publication_material  SHELX-97
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3978
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        -0.6
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  99.92
_exptl_absorpt_correction_T_min  95.44
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.137
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         -0.202
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.9535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0745
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          3214
_reflns_number_total             3802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010963e_2.cif
_cod_data_source_block           Nielsen-1-7b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.9535P] 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^)+(0.0313P)^2^+1.9535P] 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               4317639