Synthesis and Voltammetry of [bmim]4[α-S2W18O62] and Related Compounds: Rapid Precipitation and Dissolution of Reduced Surface Films
Andrew W. A. Mariotti; Jingli Xie; Brendan F. Abrahams; Alan M. Bond; Anthony G. Wedd; Inorganic Chemistry 46 (2007) 2530–2540; doi:10.1021/ic062022d

data_4307528
_publ_section_title
;
Synthesis and Voltammetry of [bmim]4[\a-S2W18O62] and Related Compounds:
Rapid Precipitation and Dissolution of Reduced Surface Films
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2530
_journal_page_last               2540
_journal_paper_doi               10.1021/ic062022d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C32 H60 N8 O62 S2 W18'
_chemical_formula_weight         4922.30
_chemical_name_systematic
;
   ?
;
_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                88.6320(10)
_cell_angle_beta                 81.7640(10)
_cell_angle_gamma                75.2570(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3737(9)
_cell_length_b                   16.2349(10)
_cell_length_c                   19.1426(12)
_cell_measurement_reflns_used    8389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.35
_cell_volume                     4275.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(1)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker CCD area detector'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26451
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    24.254
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   SADABS - Area Detector Absorption Correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         8.304
_refine_diff_density_min         -11.525
_refine_diff_density_rms         0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         18562
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+309.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2735
_reflns_number_gt                14670
_reflns_number_total             18562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062022dsi20061026_015341.cif
_cod_data_source_block           1am1561m
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307528