Oxidation at a Dimolybdenum(V) Sulfur Bridge. Formation of SO and SO2 Bridges. Facile Extrusion of SO from the SO2 Bridge
Runtong Wang; Mark S. Mashuta; John F. Richardson; Mark E. Noble; Inorganic Chemistry 35 (1996) 3022–3030; doi:10.1021/ic951518k

data_4323818
_publ_contact_author
;
Mark E. Noble
Department of Chemistry and Center for Chemical Catalysis
University of Louisville
Louisville
KY 40292
USA
;
_publ_contact_author_email
;
MENOBL01@ulkyvm.louisville.edu
JFRICH01@ulkyvm.louisville.edu
msmash01@homer.louisville.edu
;
_publ_contact_author_fax         (502)852-8149
_publ_contact_author_phone       (502)852-7296
_publ_section_title
;
 Oxidation at a Dimolybdenum(V) Sulfur Bridge. Formation of SO and SO2
 Bridges. Facile Extrusion of SO from the SO2 Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3022
_journal_page_last               3030
_journal_paper_doi               10.1021/ic951518k
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C31 H44 N2 Mo2 O7 P2 S6 '
_chemical_formula_sum            'C31 H44 Mo2 N2 O7 P2 S6'
_chemical_formula_weight         1002.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Nov  9 06:17:11 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.535(2)
_cell_length_b                   25.299(9)
_cell_length_c                   13.989(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      30.0
_cell_volume                     4369(2)
_computing_cell_refinement       'Enraf Nonius Diffractometer Control 1988'
_computing_data_collection       'Enraf Nonius Diffractometer Control 1988'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans '
_diffrn_orient_matrix_UB_11      0.01278
_diffrn_orient_matrix_UB_12      -0.03428
_diffrn_orient_matrix_UB_13      0.03566
_diffrn_orient_matrix_UB_21      -0.01280
_diffrn_orient_matrix_UB_22      -0.01952
_diffrn_orient_matrix_UB_23      -0.06314
_diffrn_orient_matrix_UB_31      0.07896
_diffrn_orient_matrix_UB_32      0.00241
_diffrn_orient_matrix_UB_33      -0.00309
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8250
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        -1.30
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'green black'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             2040.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       5.6E-8
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.984
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.0340
_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         0.037
_reflns_number_observed          5427
_reflns_number_total             7893
_reflns_observed_criterion       3.00
_cod_data_source_file            ic951518k_3.cif
_cod_data_source_block           COMPOUND#3
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H44 N2 Mo2 O7 P2 S6 '
_cod_database_code               4323818