Mixed-metal clusters with a {Re<sub>3</sub>Mo<sub>3</sub>Se<sub>8</sub>} core: from a polymeric solid to soluble species with multiple redox transitions.
Muravieva, Viktoria K.; Gayfulin, Yakov M.; Ryzhikov, Maxim R.; Novozhilov, Igor N.; Samsonenko, Denis G.; Piryazev, Dmitry A.; Yanshole, Vadim V.; Naumov, Nikolay G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3366–3377; doi:10.1039/c7dt03571c

data_7045364
_publ_section_title
;
 Mixed-metal clusters with a {Re<sub>3</sub>Mo<sub>3</sub>Se<sub>8</sub>}
 core: from a polymeric solid to soluble species with multiple redox
 transitions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3366
_journal_page_last               3377
_journal_paper_doi               10.1039/c7dt03571c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C10 K12 Mo6 N10 Re6 Se16)'
_chemical_formula_sum            'C5 K6 Mo3 N5 Re3 Se8'
_chemical_formula_weight         1842.80
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5322(2)
_cell_length_b                   11.5322(2)
_cell_length_c                   9.3666(4)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      4.35
_cell_volume                     1245.68(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         4.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.681
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0684 before and 0.0353 after correction. The Ratio of minimum to maximum transmission is 0.7114. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0273P)^2^+28.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                785
_reflns_number_total             872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03571c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7045364--7045367.cif.'
_cod_database_code               7045364
_olex2_refinement_description
;
1. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{C2, N2}
2. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(C2) = Uanis(N2)
3. Others
 Fixed Sof: Re1(0.3) Re2(0.075) C2(0.125) N2(0.125) Mo1(0.2) Mo2(0.175)
;
_olex2_submission_special_instructions 'No special instructions were received'