Synthesis and properties of charge-transfer solids with cluster units [Mo6X14]2− (X = Br, I)
Saito, Gunzi; Hosoda, Hidemasa; Yoshida, Yukihiro; Hagiwara, Jun; Nishimura, Kazukuni; Yamochi, Hideki; Otsuka, Akihiro; Hiramatsu, Takaaki; Shimazaki, Yuichi; Kirakci, Kaplan; Cordier, Stéphane; Perrin, Christiane; Journal of Materials Chemistry 22 (2012) 19774–; doi:10.1039/c2jm33086e

data_7208623
_publ_section_title
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 Synthesis and properties of charge-transfer solids with cluster units
 [Mo6X14]2&#x2212; (X = Br, I)
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19774
_journal_paper_doi               10.1039/c2jm33086e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         '2(C12 H12 S4), I14 Mo6, 4(C7 H5 N1)'
_chemical_formula_sum            'C52 H44 I14 Mo6 N4 S8'
_chemical_formula_weight         3333.63
_chemical_name_common            (HMTTF)2Mo6I14(PhCN)4
_chemical_name_systematic
;
Molybdate(2-), dodeca-m-iododiiodohexa-, octahedro, salt with
4H-Cyclopenta-1,3-dithiole, 2-(5,6-dihydro-4H-cyclopenta-1,3-dithiol-
2-ylidene)-5,6-dihydro-, compd. with benzonitrile (1:2:4)
;
_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                116.91(3)
_cell_angle_beta                 108.16(2)
_cell_angle_gamma                95.13(3)
_cell_formula_units_Z            1
_cell_length_a                   11.130(3)
_cell_length_b                   14.652(8)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    'Room Tempereture'
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1948.3(15)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      'Room Tempereture'
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device_type  'Mac Science MXC^\x^'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8937
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_description       plate
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.780
_refine_diff_density_min         -4.890
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0953
_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^)+(0.1724P)^2^+55.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2509
_reflns_number_gt                6196
_reflns_number_total             6196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm33086e.txt
_cod_data_source_block           hm-1
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1948(1)
_cod_database_code               7208623