[W6S8] octahedral tungsten clusters functionalized with thiophene derivatives: toward polymerizable building blocks.
Perruchas, Sandrine; Flores, Samuel; Jousselme, Bruno; Lobkovsky, Emil; Abruña, Hector; Disalvo, Francis J.; Inorganic chemistry 46 (2007) 8976–8987; doi:10.1021/ic7010748

data_4339577
_publ_section_title
;
 [W6S8] octahedral tungsten clusters functionalized with thiophene
 derivatives: toward polymerizable building blocks.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8976
_journal_page_last               8987
_journal_paper_doi               10.1021/ic7010748
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C60H90P6S14W6
_chemical_formula_sum            'C30 H45 P3 S7 W3'
_chemical_formula_weight         1274.54
_chemical_name_common            '[W6S8(T-PEt2)6], 2(C6H6)'
_chemical_name_systematic
;
 [W6S8(T-PEt2)6](C6H6)2
;
_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                82.066(3)
_cell_angle_beta                 67.474(3)
_cell_angle_gamma                60.824(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2939(8)
_cell_length_b                   13.3562(9)
_cell_length_c                   13.3814(9)
_cell_measurement_reflns_used    8078
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.33
_cell_volume                     1912.7(2)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76491
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    9.528
_exptl_absorpt_correction_T_max  0.6473
_exptl_absorpt_correction_T_min  0.2516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' semi-empirical SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         18193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                13916
_reflns_number_total             18193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010748-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339577