Preparation, Structure, and Properties of the Arsenic-Containing Corner-Shared Double Cube [Mo6AsS8(H2O)18]8+: Metal-Metal Bonding and a Classification of Different Cluster Types
Rita Hernandez-Molina; Andrew J. Edwards; William Clegg; A. Geoffrey Sykes; Inorganic Chemistry 37 (1998) 2989–2994; doi:10.1021/ic971570b

data_4322835
_publ_section_title
;
 Preparation, Structure, and Properties of the Arsenic-Containing
 Corner-Shared Double Cube [Mo6AsS8(H2O)18]8+: Metal-Metal Bonding and a
 Classification of Different Cluster Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2989
_journal_page_last               2994
_journal_paper_doi               10.1021/ic971570b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C56 H148 As Mo6 O70 S16'
_chemical_formula_weight         3105.26
_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                92.932(2)
_cell_angle_beta                 104.776(2)
_cell_angle_gamma                118.038(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5636(8)
_cell_length_b                   14.0548(8)
_cell_length_c                   18.4060(10)
_cell_measurement_reflns_used    14159
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.22
_cell_volume                     2933.8(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Siemens 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21927
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1585
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00039(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13411
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+12.7073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                10560
_reflns_number_total             13411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971570b.cif
_cod_data_source_block           ags21
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+12.7073P] 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^)+(0.0583P)^2^+12.7073P] 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               4322835