W6S8Inorganic Clusters with Organic TTF Derivative Ligands: in Pursuit of Multidimensional Conductive Networks
Yuan, Min; Ülgüt, Burak; McGuire, Michael; Takada, Kazutake; DiSalvo, Francis J.; Lee, Stephen; Abruña, Héctor; Chemistry of Materials 18 (2006) 4296–; doi:10.1021/cm0600071

data_4001529
_publ_section_title
;
 W6S8Inorganic Clusters with Organic TTF Derivative Ligands:&#x00A0; in
 Pursuit of Multidimensional Conductive Networks
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4296
_journal_paper_doi               10.1021/cm0600071
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C60 H78 P6 S32 W6'
_chemical_formula_weight         3114.06
_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                86.51
_cell_angle_beta                 84.536(15)
_cell_angle_gamma                87.16
_cell_formula_units_Z            1
_cell_length_a                   12.415(11)
_cell_length_b                   12.62(2)
_cell_length_c                   14.550(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      4.47
_cell_volume                     2263(4)
_computing_data_collection       CHESS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.635
_diffrn_measured_fraction_theta_max 0.635
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.91600
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4881
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    8.475
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0023(5)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+16.9690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                4833
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0600071si20060102_105024.cif
_cod_data_source_block           cluster1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2263(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001529