Synthesis and Structures of Mo3Se7Te2Br10, Mo3Se7TeI6, and Mo6Te21I22 Containing TeX3- (X = Br, I) Ligands Coordinated to a Triangular Cluster Core
Maxim N. Sokolov; Artem L. Gushchin; Pavel A. Abramov; Alexander V. Virovets; Eugenia V. Peresypkina; Vladimir P. Fedin; Inorganic Chemistry 46 (2007) 4677–4682; doi:10.1021/ic0700553

data_4308081
_publ_section_title
;
Synthesis and Structures of Mo3Se7Te2Br10, Mo3Se7TeI6, and
Mo6Te21I22 Containing TeX3- (X = Br, I) Ligands Coordinated to a Triangular
Cluster Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4677
_journal_page_last               4682
_journal_paper_doi               10.1021/ic0700553
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     '[Mo3 Se 7(Te Br3) Br2]2 (Te2 Br10)'
_chemical_formula_sum            'Br20 Mo6 Se14 Te4'
_chemical_formula_weight         3789.68
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.461(2)
_cell_angle_beta                 85.529(2)
_cell_angle_gamma                76.410(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1638(4)
_cell_length_b                   11.0421(4)
_cell_length_c                   12.5200(4)
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.288
_cell_measurement_theta_min      2.5546
_cell_volume                     1358.93(9)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.535
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.51641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    4.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1636
_refine_diff_density_max         2.604
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3859
_reflns_number_total             5420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700553-file001.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1358.94(8)
_cod_database_code               4308081