Molecular Metal Sulfide Cluster Model for Substrate Binding to Oil-Refinery Hydrodesulfurization Catalysts
Konrad Herbst; Magda Monari; Michael Brorson; Inorganic Chemistry 41 (2002) 1336–1338; doi:10.1021/ic011108y

data_4317739
_publ_section_title
;
 Molecular Metal Sulfide Cluster Model for Substrate Binding to
 Oil-Refinery Hydrodesulfurization Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1336
_journal_page_last               1338
_journal_paper_doi               10.1021/ic011108y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C54 H64 Mo6 Ni2 O6 S12'
_chemical_formula_weight         1886.83
_chemical_name_systematic
;
  ?
;
_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-97
_cell_angle_alpha                99.412(2)
_cell_angle_beta                 90.945(2)
_cell_angle_gamma                91.768(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0275(7)
_cell_length_b                   17.0880(10)
_cell_length_c                   18.7950(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3174.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37018
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.713165
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         18230
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2227
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6073
_reflns_number_total             18230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011108y_1.cif
_cod_data_source_block           '[2a][pts]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317739