Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, Ellen M.; Adamchuk, Jennifer; Rayburn, Lori L.; DiSalvo, Francis J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_1004005
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ 
Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'W6 S8 (C5H9N)6'
_chemical_formula_sum            'C54 H78 N6 S8 W6'
_chemical_formula_weight         2170.80
_chemical_melting_point          ?
_chemical_name_common            'Tungsten Sulfide cluster'
_chemical_name_systematic
;
octakis(\m~3~-sulfido)-hexakis(tert-butylisocyanide)-hexa-tungsten
tetrakis(benzene) solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                111.5324(11)
_cell_angle_beta                 110.3392(11)
_cell_angle_gamma                93.1387(11)
_cell_formula_units_Z            1
_cell_length_a                   12.1751(6)
_cell_length_b                   12.5456(6)
_cell_length_c                   12.7678(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1663.41(14)
_computing_cell_refinement       'Bruker SAINT Plus'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18014
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    10.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3644
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       ROD
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.277
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4978
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1004005