Structural diversity in charge transfer salts based on Mo3S7 and Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene (ET)
Alberola, Antonio; Llusar, Rosa; Triguero, Sonia; Vicent, Cristian; Sokolov, Maxim N.; Gómez-García, Carlos; Journal of Materials Chemistry 17 (2007) 3440–; doi:10.1039/b703551a

data_7202876
_publ_section_title
;
 Structural diversity in charge transfer salts based on Mo3S7 and
 Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene
 (ET)
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3440
_journal_paper_doi               10.1039/b703551a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C42 H35 Cl6.5 Mo3 N S39'
_chemical_formula_weight         2322.30
_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                69.390(2)
_cell_angle_beta                 88.139(2)
_cell_angle_gamma                73.734(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8603(9)
_cell_length_b                   17.3577(13)
_cell_length_c                   20.8821(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3852.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31354
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2309
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         21770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0386P)^2^+3.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                10055
_reflns_number_total             21770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703551a.txt
_cod_data_source_block           (ET)8(Mo3S7Cl6)2ClCH3CN
_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_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H35 Cl6.50 Mo3 N S39'
_cod_database_code               7202876
_ratio_of_minimum_to_maximum_apparent_transmission 0.928086