Synthesis, Crystal Structure, and Properties of Multicomponent Bis(ethylenedithio)tetrathiafulvalene Charge-Transfer Salts of the [Mo3S7Br6]2- Cluster
Rosa Llusar; Sonia Triguero; Santiago Uriel; Cristian Vicent; Eugenio Coronado; Carlos J. Gomez-Garcia; Inorganic Chemistry 44 (2005) 1563–1570; doi:10.1021/ic0488379

data_4308756
_publ_contact_author             'Llusar Rosa'
_publ_contact_author_address
;
Departament de Ci\`encies Experimentals
 Universitat Jaume I, Campus de Riu Sec, P. O. Box 224. Castell\'o, Spain
;
_publ_contact_author_email       llusar@exp.uji.es
_publ_contact_author_phone       '+34 964 728086'
_publ_section_title
;
Synthesis, Crystal Structure, and Properties of Multicomponent
Bis(ethylenedithio)tetrathiafulvalene Charge-Transfer Salts of the
[Mo3S7Br6]2- Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.1021/ic0488379
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C21.1 H18.2 Br8.2 Mo3 S23'
_chemical_formula_weight         1952.22
_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                103.884(8)
_cell_angle_beta                 95.013(7)
_cell_angle_gamma                114.396(6)
_cell_formula_units_Z            2
_cell_length_a                   12.643(3)
_cell_length_b                   13.370(4)
_cell_length_c                   17.936(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2620.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.809
_refine_diff_density_min         -2.180
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                4668
_reflns_number_total             9201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488379si20041210_104253_2.cif
_cod_data_source_block           (ET)2[Mo3S7Br6]1.1CH2Br2
_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_cell_volume        2620.1(11)
_cod_original_formula_sum        'C21.10 H18.20 Br8.20 Mo3 S23'
_cod_database_code               4308756
_ratio_of_minimum_to_maximum_apparent_transmission 0.643883