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_4001530
_publ_section_title
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 W6S8Inorganic Clusters with Organic TTF Derivative Ligands:&#x00A0; in
 Pursuit of Multidimensional Conductive Networks
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_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            'C84 H102 P6 S32 W6'
_chemical_formula_weight         3426.50
_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                61.6172(13)
_cell_angle_beta                 84.3734(14)
_cell_angle_gamma                84.1186(16)
_cell_formula_units_Z            1
_cell_length_a                   14.0512(10)
_cell_length_b                   15.1392(10)
_cell_length_c                   15.1699(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2819.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    Cerius2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_method       '\w 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27614
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.813
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         13528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                11040
_reflns_number_total             13528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0600071si20060102_105043.cif
_cod_data_source_block           cluster2
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      P-1
_cod_database_code               4001530