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_4317740
_publ_section_title
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 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            'C60 H64 Mo6 N2 Ni2 O6 S10'
_chemical_formula_weight         1922.79
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.717(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.762(4)
_cell_length_b                   13.647(4)
_cell_length_c                   17.469(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3387.7(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1815
_diffrn_reflns_av_sigmaI/netI    0.1990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46153
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.805218
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                3745
_reflns_number_total             9866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011108y_2.cif
_cod_data_source_block           '[2b][pts]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3387.6(17)
_cod_database_code               4317740