Synthesis and Reactivity of W3Te74+ Clusters and Chalcogen Exchange in the M3Q7 (M = Mo, W; Q = S, Se, Te) Cluster Family
Maxim N. Sokolov; Pavel A. Abramov; Artem L. Gushchin; Irina V. Kalinina; Dmitry Y. Naumov; Alexander V. Virovets; Eugenia V. Peresypkina; Cristian Vicent; Rosa Llusar; Vladimir P. Fedin; Inorganic Chemistry 44 (2005) 8116–8124; doi:10.1021/ic050962c

data_4309880
_publ_contact_author_address
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Academition Lavrentiev Avenue 3,
Novosibirsk 90,
630090 Russia
;
_publ_contact_author_email       d.y.naumov@ngs.ru
_publ_contact_author_fax         7(3832)344489
_publ_contact_author_name        'Dr. Dmitry Yu. Naumov'
_publ_contact_author_phone       7(3832)344466
_publ_section_title
;
Synthesis and Reactivity of W3Te74+ Clusters and Chalcogen Exchange in the
M3Q7 (M = Mo, W; Q = S, Se, Te) Cluster Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8116
_journal_page_last               8124
_journal_paper_doi               10.1021/ic050962c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C6 H9 Br2.5 Cs3.5 K N6 O4.5 Te7 W3'
_chemical_formula_weight         2386.00
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   13.1066(3)
_cell_length_b                   13.1066(3)
_cell_length_c                   23.9243(11)
_cell_measurement_temperature    295(2)
_cell_volume                     3559.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    21.773
_exptl_crystal_density_diffrn    4.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_refine_diff_density_max         4.115
_refine_diff_density_min         -4.638
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2128
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050962csi20050614_030441.cif
_cod_data_source_block           ag226
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C6 H9 Br2.50 Cs3.50 K N6 O4.50 Te7 W3'
_cod_database_code               4309880