The unconventional semiconductors represent two novel structure types of polythiometalates: syntheses, structures and electrical properties of {[W3Ag3S12]·[La(DMAC)5(H2O)3·(DMAC)4]}n and {[W8Ag10S32]·[M(DEF)8]2}n (M = La, Nd) †
Chen, Ling; Wu, Xin-tao; Gao, Xian-cheng; Zhang, Wen-jian; Lin, Ping; Journal of the Chemical Society, Dalton Transactions  (1999) 4303–; doi:10.1039/a907625e

data_7027810
_publ_section_title
;
 The unconventional semiconductors represent two novel structure types of
 polythiometalates: syntheses, structures and electrical properties of
 {[W3Ag3S12]&#x00B7;[La(DMAC)5(H2O)3&#x00B7;(DMAC)4]}n and
 {[W8Ag10S32]&#x00B7;[M(DEF)8]2}n (M&#x2005;=&#x2005;La,
 Nd)&#x200A;&#x2020;
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4303
_journal_paper_doi               10.1039/a907625e
_journal_year                    1999
_chemical_formula_sum            'C80 H176 Ag10 La2 N16 O16 S32 W8'
_chemical_formula_weight         5471.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.6534(3)
_cell_length_b                   18.11250(10)
_cell_length_c                   22.1818(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.14
_cell_volume                     8248.58(17)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22388
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.664
_exptl_absorpt_correction_T_max  .1477
_exptl_absorpt_correction_T_min  .0505
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         12470
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_obs          0.0840
_refine_ls_shift/esd_max         -0.231
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+49.1613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2034
_refine_ls_wR_factor_obs         0.1668
_reflns_number_observed          6559
_reflns_number_total             12480
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            907625esup1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+49.1613P] 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^)+(0.0690P)^2^+49.1613P] 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        8248.6(2)
_cod_database_code               7027810