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_4308082
_publ_section_title
;
Synthesis and Structures of Mo3Se7Te2Br10, Mo3Se7TeI6, and
Mo6Te21I22 Containing TeX3- (X = Br, I) Ligands Coordinated to a Triangular
Cluster Core
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_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_moiety         'I5 Mo3 Se7 Te, I'
_chemical_formula_sum            'I6 Mo3 Se7 Te'
_chemical_formula_weight         1729.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.921(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4969(17)
_cell_length_b                   13.029(2)
_cell_length_c                   16.567(2)
_cell_measurement_reflns_used    1103
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.1884
_cell_measurement_theta_min      2.6221
_cell_volume                     2208.4(6)
_computing_cell_refinement       'APEX2 v.1.0-8 (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-8 (Bruker, 2003)'
_computing_data_reduction        'APEX2 v.1.0-8 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.22 (Bruker, 1990-2003)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXTL v.6.22 (Bruker, 1990-2003)'
_computing_structure_solution    'SHELXTL v.6.22 (Bruker, 1990-2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 25.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14348
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.879
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities, SADABS (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.007
_refine_diff_density_max         3.490
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.474
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0781P)^2^+26.4826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                2148
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700553-file002.cif
_cod_data_source_block           pa75-2
_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        2208.3(6)
_cod_database_code               4308082