[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_4339576
_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         C102H84P6S14W6
_chemical_formula_sum            'C102 H84 P6 S14 W6'
_chemical_formula_weight         3047.45
_chemical_name_common            '[W6S8(T-PPh2)6], C6H6'
_chemical_name_systematic
;
[W6S8(T-PPh2)6](C6H6)
;
_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                63.2540(10)
_cell_angle_beta                 66.0090(10)
_cell_angle_gamma                63.8300(10)
_cell_formula_units_Z            1
_cell_length_a                   14.0505(6)
_cell_length_b                   14.4887(7)
_cell_length_c                   15.7381(7)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.80
_cell_measurement_theta_min      2.52
_cell_volume                     2479.7(2)
_computing_cell_refinement       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62580
_diffrn_reflns_theta_full        35.95
_diffrn_reflns_theta_max         35.95
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    7.369
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.608
_refine_diff_density_min         -2.785
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         21280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+23.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                16527
_reflns_number_total             21280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010748-file001.cif
_cod_data_source_block           0
_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_cell_volume        2479.71(19)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339576