Interconversion and Reactivity of Two Heterometallic Tin-Containing Cuboidal Clusters from [Mo3S4(H2O)9]4+: X-ray Structure of the Single Cube with an Mo3SnS4 Core
Jane E. Varey; Gert J. Lamprecht; Vladimir P. Fedin; Alvin Holder; William Clegg; Mark R. J. Elsegood; A. Geoffrey Sykes; Inorganic Chemistry 35 (1996) 5525–5530; doi:10.1021/ic951659m

data_4323899
_publ_section_title
;
 Interconversion and Reactivity of Two Heterometallic Tin-Containing
 Cuboidal Clusters from [Mo3S4(H2O)9]4+: X-ray Structure of the Single
 Cube with an Mo3SnS4 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5525
_journal_page_last               5530
_journal_paper_doi               10.1021/ic951659m
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C21 H49 Cl3 Mo3 N15 O0.5 S13 Sn'
_chemical_formula_weight         1449.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.449(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.258(14)
_cell_length_b                   11.907(3)
_cell_length_c                   21.472(5)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.0
_cell_volume                     10771(5)
_computing_cell_refinement       'Siemens SMART'
_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_measurement_device       '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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21116
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.434
_refine_ls_goodness_of_fit_obs   1.461
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.441
_refine_ls_restrained_S_obs      1.452
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_obs          0.0817
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+301.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1563
_refine_ls_wR_factor_obs         0.1518
_reflns_number_observed          7193
_reflns_number_total             7728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951659m.cif
_cod_data_source_block           ags12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+301.4003P] 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^)+(0.0000P)^2^+301.4003P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10771.4(51)
_cod_original_formula_sum        'C21 H49 Cl3 Mo3 N15 O0.50 S13 Sn'
_cod_database_code               4323899